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

Systemtic Name: (2S)-6-azanyl-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-methyl-amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-phenyl-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-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2R)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]-methyl-carbamoyl]-2-hydroxy-propyl]hexanamide CAS Name: (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-phenylpropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2S,3R)-1-[[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-methylamino]-3-hydroxy-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]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-phenyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1S,2R)-1-[[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]-methyl-carbamoyl]-2-hydroxy-propyl]hexanamide Formula: C50H69N11O10S2 MolecularWeight: 1048.28056

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C50H69N11O10S2/c1-28(62)41(43(53)64)59-49(70)40(27-73)61(3)50(71)42(29(2)63)60-45(66)36(20-12-13-21-51)55-47(68)38(24-32-25-54-35-19-11-10-18-33(32)35)57-46(67)37(23-31-16-8-5-9-17-31)56-48(69)39(26-72)58-44(65)34(52)22-30-14-6-4-7-15-30/h4-11,14-19,25,28-29,34,36-42,54,62-63,72-73H,12-13,20-24,26-27,51-52H2,1-3H3,(H2,53,64)(H,55,68)(H,56,69)(H,57,67)(H,58,65)(H,59,70)(H,60,66)/t28-,29-,34-,36+,37+,38-,39+,40+,41+,42+/m1/s1