(2S)-6-azanyl-N-[3-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pentan-3-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[3-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]carbamoyl]pentan-3-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-1-ethyl-propyl]hexanamide CAS Name: (2S)-6-amino-N-[3-[[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-oxomethyl]pentan-3-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[3-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pentan-3-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-1-ethyl-propyl]hexanamide Formula: C51H71N11O10S2 MolecularWeight: 1062.30714

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C(=O)NC(CS)C(=O)NC(C(C)O)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)C(CC3=CC=C(C=C3)O)NC(=O)C(CS)NC(=O)C(CC4=CC=CC=C4)N

Isomeric SMILES

CCC(CC)(C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CS)NC(=O)[C@@H](CC4=CC=CC=C4)N

InChI

InChI=1S/C51H71N11O10S2/c1-4-51(5-2,50(72)60-41(28-74)48(70)61-42(29(3)63)43(54)65)62-49(71)37(17-11-12-22-52)56-46(68)39(25-32-26-55-36-16-10-9-15-34(32)36)58-45(67)38(24-31-18-20-33(64)21-19-31)57-47(69)40(27-73)59-44(66)35(53)23-30-13-7-6-8-14-30/h6-10,13-16,18-21,26,29,35,37-42,55,63-64,73-74H,4-5,11-12,17,22-25,27-28,52-53H2,1-3H3,(H2,54,65)(H,56,68)(H,57,69)(H,58,67)(H,59,66)(H,60,72)(H,61,70)(H,62,71)/t29-,35-,37+,38+,39-,40+,41+,42+/m1/s1