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

Systemtic Name: (2S)-6-azanyl-N-[(2R)-1-[[(2S,3R)-1-azanyl-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[[(2R)-2-[2-[[(2R)-2-[[(2R)-2-azanyl-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]ethanoylamino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]hexanamide CAS Name: (2S)-6-amino-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-1-oxo-3-phenylpropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[(2R)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R)-2-amino-3-phenyl-propanoyl]amino]-3-mercapto-propanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(1R)-2-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]amino]-2-keto-1-(mercaptomethyl)ethyl]hexanamide Formula: C38H54N10O8S2 MolecularWeight: 843.02756

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C38H54N10O8S2/c1-21(49)32(33(41)51)48-38(56)30(20-58)47-36(54)27(13-7-8-14-39)45-37(55)28(16-23-17-42-26-12-6-5-11-24(23)26)44-31(50)18-43-35(53)29(19-57)46-34(52)25(40)15-22-9-3-2-4-10-22/h2-6,9-12,17,21,25,27-30,32,42,49,57-58H,7-8,13-16,18-20,39-40H2,1H3,(H2,41,51)(H,43,53)(H,44,50)(H,45,55)(H,46,52)(H,47,54)(H,48,56)/t21-,25-,27+,28-,29+,30+,32+/m1/s1