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TIP-39 trifluoroacetate salt

CAT: 0926-FT109386-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0926-FT109386-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
277302-47-3
Synonyms
H-Ser-Leu-Ala-Leu-Ala-Asp-Asp-Ala-Ala-Phe-Arg-Glu-Arg-Ala-Arg-Leu-Leu-Ala-Ala-Leu-Glu-Arg-Arg-His-Trp-Leu-Asn-Ser-Tyr-Met-His-Lys-Le u-Leu-Val-Leu-Asp-Ala-Pro-OH; H-SLALADDAAFRERARLLAALERRHWLNSYMHKLLVLDAP-OH
Smiles
CC (C) CC (C (=O) NC (C) C (=O) NC (CC (=O) O) C (=O) NC (CC (=O) O) C (=O) NC (C) C (=O) NC (C) C (=O) NC (CC1=CC=CC=C1) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCC (=O) O) C (=O) NC (CCCNC (=N) N) C (=O) NC (C) C (=O) NC (CCCNC (=N) N) C (=O) NC (CC (C) C) C (=O) NC (CC (C) C) C (=O) NC (C) C (=O) NC (C) C (=O) NC (CC (C) C) C (=O) NC (CCC (=O) O) C (=O) NC (CCCNC (=N) N) C (=O) NC (CCCNC (=N) N) C (=O) NC (CC2=CN=CN2) C (=O) NC (CC3=CNC4=CC=CC=C43) C (=O) NC (CC (C) C) C (=O) NC (CC (=O) N) C (=O) NC (CO) C (=O) NC (CC5=CC=C (C=C5) O) C (=O) NC (CCSC) C (=O) NC (CC6=CN=CN6) C (=O) NC (CCCCN) C (=O) NC (CC (C) C) C (=O) NC (CC (C) C) C (=O) NC (C (C) C) C (=O) NC (CC (C) C) C (=O) NC (CC (=O) O) C (=O) NC (C) C (=O) N7CCCC7C (=O) O) NC (=O) C (C) NC (=O) C (CC (C) C) NC (=O) C (CO) N
Molecular Formula
C202H325N61O54S
Molecular Weight
4,504.19 g/mol
Controlled
No

Chemical Information

TIP 39, Tuberoinfundibular Neuropeptide
CAS Number277302-47-3
PubChem CID131637132
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
Molecular FormulaC202H325N61O54S
Molecular Weight4504
XLogP-8.6
Topological Polar Surface Area1880
Hydrogen Bond Donor Count67
Hydrogen Bond Acceptor Count64
Rotatable Bond Count153
Heavy Atom Count318
Formal Charge0
Complexity11000
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC6=CNC=N6)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N7CCC[C@H]7C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)N
InChI
InChI=1S/C202H325N61O54S/c1-96(2)71-132(243-164(283)111(26)232-177(296)133(72-97(3)4)247-166(285)121(204)92-264)176(295)231-112(27)165(284)246-149(88-157(276)277)192(311)259-147(86-155(272)273)179(298)230-107(22)160(279)227-109(24)163(282)245-141(80-114-43-31-30-32-44-114)186(305)239-127(51-40-67-221-201(212)213)169(288)240-129(58-60-153(268)269)173(292)235-124(48-37-64-218-198(206)207)167(286)228-110(25)161(280)234-125(49-38-65-219-199(208)209)171(290)249-136(75-100(9)10)182(301)250-134(73-98(5)6)178(297)229-106(21)159(278)226-108(23)162(281)244-135(74-99(7)8)181(300)241-130(59-61-154(270)271)174(293)237-126(50-39-66-220-200(210)211)168(287)236-128(52-41-68-222-202(214)215)172(291)255-145(84-118-91-217-95-225-118)190(309)254-143(82-116-89-223-122-46-34-33-45-120(116)122)188(307)251-138(77-102(13)14)184(303)257-146(85-152(205)267)191(310)261-150(93-265)194(313)253-142(81-115-54-56-119(266)57-55-115)187(306)242-131(62-70-318-29)175(294)256-144(83-117-90-216-94-224-117)189(308)238-123(47-35-36-63-203)170(289)248-137(76-101(11)12)183(302)252-140(79-104(17)18)193(312)262-158(105(19)20)195(314)260-139(78-103(15)16)185(304)258-148(87-156(274)275)180(299)233-113(28)196(315)263-69-42-53-151(263)197(316)317/h30-34,43-46,54-57,89-91,94-113,121,123-151,158,223,264-266H,35-42,47-53,58-88,92-93,203-204H2,1-29H3,(H2,205,267)(H,216,224)(H,217,225)(H,226,278)(H,227,279)(H,228,286)(H,229,297)(H,230,298)(H,231,295)(H,232,296)(H,233,299)(H,234,280)(H,235,292)(H,236,287)(H,237,293)(H,238,308)(H,239,305)(H,240,288)(H,241,300)(H,242,306)(H,243,283)(H,244,281)(H,245,282)(H,246,284)(H,247,285)(H,248,289)(H,249,290)(H,250,301)(H,251,307)(H,252,302)(H,253,313)(H,254,309)(H,255,291)(H,256,294)(H,257,303)(H,258,304)(H,259,311)(H,260,314)(H,261,310)(H,262,312)(H,268,269)(H,270,271)(H,272,273)(H,274,275)(H,276,277)(H,316,317)(H4,206,207,218)(H4,208,209,219)(H4,210,211,220)(H4,212,213,221)(H4,214,215,222)/t106-,107-,108-,109-,110-,111-,112-,113-,121-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,158-/m0/s1
InChIKey
TYWILDUTZVAJDB-IESKOEEDSA-N
Chemical Structure
2D Structure
2D structure of TIP 39, Tuberoinfundibular Neuropeptide
CAS: 277302-47-3
CID: 131637132
Formula: C202H325N61O54S
MW: 4504
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4504
XLogP3-8.6
Hydrogen Bond Donor Count67
Hydrogen Bond Acceptor Count64
Rotatable Bond Count153
Exact Mass4503.4348199
Monoisotopic Mass4501.4281102
Topological Polar Surface Area1880 Ų
Heavy Atom Count318
Formal Charge0
Complexity11000
Isotope Atom Count0
Defined Atom Stereocenter Count39
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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