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??-Helical CRF (9-41) 50mg

CAT: 0628-A24291-50Size: 50 mgDry Ice: NoHazardous: No
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CAS Number
90880-23-2

Chemical Information

Corticotropin-releasing factor (human), 1-de-L-serine-2-de-L-glutamicacid-3-de-L-glutamicacid-4-de-L-proline-5-de-L-proline-6-de-L-isoleucine-7-de-L-serine-8-de-L-leucine-18-L-methionine-23-L-lysine-27-L-glutamic acid-29-L-glutamicacid-32-L-alanine-33-L-leucine-36-L-leucine-38-L-leucine-40-L-glutamicacid-41-L-alaninamide-
CAS Number90880-23-2
PubChem CID90479767
IUPAC Name(4S)-5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-[[(2S)-2-[[(2S)-6-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,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Molecular FormulaC166H274N46O53S2
Molecular Weight3826.4
XLogP-11.6
Topological Polar Surface Area1680
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count60
Rotatable Bond Count137
Heavy Atom Count267
Formal Charge0
Complexity9070
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CNC=N2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)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](CC(=O)N)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](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)N)O
InChI
InChI=1S/C166H274N46O53S2/c1-77(2)63-109(156(257)210-119(74-122(171)216)162(263)191-97(37-32-60-179-166(175)176)145(246)203-113(67-81(9)10)157(258)207-114(68-82(11)12)158(259)206-112(66-80(7)8)155(256)197-105(45-54-128(227)228)149(250)194-100(40-49-123(217)218)140(241)181-85(17)132(172)233)201-137(238)87(19)182-133(234)86(18)183-141(242)98(38-47-120(169)214)192-147(248)102(42-51-125(221)222)188-136(237)90(22)185-142(243)101(41-50-124(219)220)195-146(247)99(39-48-121(170)215)193-148(249)103(43-52-126(223)224)189-135(236)89(21)184-139(240)95(35-29-30-58-167)187-134(235)88(20)186-143(244)107(56-61-266-24)199-151(252)106(46-55-129(229)230)198-154(255)110(64-78(3)4)204-152(253)108(57-62-267-25)200-150(251)104(44-53-127(225)226)196-144(245)96(36-31-59-178-165(173)174)190-153(254)111(65-79(5)6)205-159(260)115(69-83(13)14)208-161(262)118(72-93-75-177-76-180-93)209-160(261)117(71-92-33-27-26-28-34-92)211-164(265)131(91(23)213)212-163(264)116(70-84(15)16)202-138(239)94(168)73-130(231)232/h26-28,33-34,75-91,94-119,131,213H,29-32,35-74,167-168H2,1-25H3,(H2,169,214)(H2,170,215)(H2,171,216)(H2,172,233)(H,177,180)(H,181,241)(H,182,234)(H,183,242)(H,184,240)(H,185,243)(H,186,244)(H,187,235)(H,188,237)(H,189,236)(H,190,254)(H,191,263)(H,192,248)(H,193,249)(H,194,250)(H,195,247)(H,196,245)(H,197,256)(H,198,255)(H,199,252)(H,200,251)(H,201,238)(H,202,239)(H,203,246)(H,204,253)(H,205,260)(H,206,259)(H,207,258)(H,208,262)(H,209,261)(H,210,257)(H,211,265)(H,212,264)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H,227,228)(H,229,230)(H,231,232)(H4,173,174,178)(H4,175,176,179)/t85-,86-,87-,88-,89-,90-,91+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,131-/m0/s1
InChIKey
PNGVJHODDQMQKT-GVKLFNHCSA-N
Chemical Structure
2D Structure
2D structure of Corticotropin-releasing factor (human), 1-de-L-serine-2-de-L-glutamicacid-3-de-L-glutamicacid-4-de-L-proline-5-de-L-proline-6-de-L-isoleucine-7-de-L-serine-8-de-L-leucine-18-L-methionine-23-L-lysine-27-L-glutamic acid-29-L-glutamicacid-32-L-alanine-33-L-leucine-36-L-leucine-38-L-leucine-40-L-glutamicacid-41-L-alaninamide-
CAS: 90880-23-2
CID: 90479767
Formula: C166H274N46O53S2
MW: 3826.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3826.4
XLogP3-11.6
Hydrogen Bond Donor Count54
Hydrogen Bond Acceptor Count60
Rotatable Bond Count137
Exact Mass3824.9634349
Monoisotopic Mass3823.9600801
Topological Polar Surface Area1680 Ų
Heavy Atom Count267
Formal Charge0
Complexity9070
Isotope Atom Count0
Defined Atom Stereocenter Count34
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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