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Sapecin

CAT: 0926-FS108640-05Size: 2000 µgDry Ice: NoHazardous: No
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CAS Number
119938-54-4
Synonyms
H-Ala-Thr-Cys-Asp-Leu-Leu-Ser-Gly-Thr-Gly-Ile-Asn-His-Ser-Ala-Cys-Ala-Ala-His-Cys-Leu-Leu-Arg-Gly-Asn-Arg-Gly-Gly-Tyr-Cys-Asn-Gly-Ly s-Ala-Val-Cys-Val-Cys-Arg-Asn-OH; H-ATCDLLSGTGINHSACAAHCLLRGNRGGYCNGKAVCVCRN-OH
MDL Number
MFCD00242072
Smiles
CC[C@H] (C) [C@@H] (C (=O) N[C@@H] (CC (=O) N) C (=O) N[C@@H] (CC1=CN=CN1) C (=O) N[C@@H] (CO) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CS) C (=O) N[C@@H] (C) C (=O) N[C@@H] (C) C (=O) N[C@@H] (CC2=CN=CN2) C (=O) N[C@@H] (CS) 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) NCC (=O) N[C@@H] (CC (=O) N) C (=O) N[C@@H] (CCCNC (=N) N) C (=O) NCC (=O) NCC (=O) N[C@@H] (CC3=CC=C (C=C3) O) C (=O) N[C@@H] (CS) C (=O) N[C@@H] (CC (=O) N) C (=O) NCC (=O) N[C@@H] (CCCCN) C (=O) N[C@@H] (C) C (=O) N[C@@H] (C (C) C) C (=O) N[C@@H] (CS) C (=O) N[C@@H] (C (C) C) C (=O) N[C@@H] (CS) C (=O) N[C@@H] (CCCNC (=N) N) C (=O) N[C@@H] (CC (=O) N) C (=O) O) NC (=O) CNC (=O) [C@H] ([C@@H] (C) O) NC (=O) CNC (=O) [C@H] (CO) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CC (C) C) NC (=O) [C@H] (CC (=O) O) NC (=O) [C@H] (CS) NC (=O) [C@H] ([C@@H] (C) O) NC (=O) [C@H] (C) N
Molecular Formula
C164H266N58O52S6
Molecular Weight
4,074.62 g/mol
Controlled
No

Chemical Information

Sapecin
CAS Number119938-54-4
PubChem CID16132426
IUPAC Name(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
Molecular FormulaC164H272N58O52S6
Molecular Weight4081
XLogP-21.7
Topological Polar Surface Area1780
Hydrogen Bond Donor Count69
Hydrogen Bond Acceptor Count65
Rotatable Bond Count136
Heavy Atom Count280
Formal Charge0
Complexity9650
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CS)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)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)N)C(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)N
InChI
InChI=1S/C164H272N58O52S6/c1-22-76(14)125(218-120(236)59-187-156(268)126(82(20)225)219-121(237)58-186-136(248)104(60-223)210-142(254)95(43-73(8)9)202-140(252)93(41-71(4)5)203-148(260)102(51-122(238)239)207-154(266)110(66-279)217-160(272)127(83(21)226)222-128(240)77(15)166)159(271)208-101(49-114(169)230)147(259)205-98(46-86-53-178-69-189-86)144(256)211-105(61-224)149(261)192-80(18)131(243)212-106(62-275)150(262)193-78(16)129(241)190-79(17)130(242)200-97(45-85-52-177-68-188-85)145(257)214-107(63-276)152(264)204-94(42-72(6)7)141(253)201-92(40-70(2)3)139(251)197-89(30-26-38-180-163(173)174)134(246)184-57-119(235)196-100(48-113(168)229)146(258)198-88(29-25-37-179-162(171)172)133(245)183-54-116(232)182-55-117(233)195-96(44-84-32-34-87(227)35-33-84)143(255)213-108(64-277)153(265)206-99(47-112(167)228)135(247)185-56-118(234)194-90(28-23-24-36-165)137(249)191-81(19)132(244)220-123(74(10)11)157(269)216-111(67-280)155(267)221-124(75(12)13)158(270)215-109(65-278)151(263)199-91(31-27-39-181-164(175)176)138(250)209-103(161(273)274)50-115(170)231/h32-35,52-53,68-83,88-111,123-127,223-227,275-280H,22-31,36-51,54-67,165-166H2,1-21H3,(H2,167,228)(H2,168,229)(H2,169,230)(H2,170,231)(H,177,188)(H,178,189)(H,182,232)(H,183,245)(H,184,246)(H,185,247)(H,186,248)(H,187,268)(H,190,241)(H,191,249)(H,192,261)(H,193,262)(H,194,234)(H,195,233)(H,196,235)(H,197,251)(H,198,258)(H,199,263)(H,200,242)(H,201,253)(H,202,252)(H,203,260)(H,204,264)(H,205,259)(H,206,265)(H,207,266)(H,208,271)(H,209,250)(H,210,254)(H,211,256)(H,212,243)(H,213,255)(H,214,257)(H,215,270)(H,216,269)(H,217,272)(H,218,236)(H,219,237)(H,220,244)(H,221,267)(H,222,240)(H,238,239)(H,273,274)(H4,171,172,179)(H4,173,174,180)(H4,175,176,181)/t76-,77-,78-,79-,80-,81-,82+,83+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,123-,124-,125-,126-,127-/m0/s1
InChIKey
OOHSAXUMXBYUKE-JFFWMJMXSA-N
Chemical Structure
2D Structure
2D structure of Sapecin
CAS: 119938-54-4
CID: 16132426
Formula: C164H272N58O52S6
MW: 4081
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight4081
XLogP3-21.7
Hydrogen Bond Donor Count69
Hydrogen Bond Acceptor Count65
Rotatable Bond Count136
Exact Mass4078.8780430
Monoisotopic Mass4077.8746882
Topological Polar Surface Area1780 Ų
Heavy Atom Count280
Formal Charge0
Complexity9650
Isotope Atom Count0
Defined Atom Stereocenter Count37
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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