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

Systemtic Name: (2S)-6-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-3-naphthalen-2-yl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-pyridin-3-yl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2R)-1-azanyl-1-oxidanylidene-3,3-diphenyl-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]hexanamide Openeye Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1R)-2-amino-1-benzhydryl-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide CAS Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthalenyl)-1-oxopropyl]amino]-3-mercapto-1-oxopropyl]amino]-1-oxo-3-(3-pyridinyl)propyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide IUPAC Name: (2S)-6-amino-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-naphthalen-2-ylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3,3-diphenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide Traditional Name: (2S)-6-amino-N-[(1S)-1-[[(1R)-2-[[(1R)-2-amino-1-benzhydryl-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]carbamoyl]-2-methyl-propyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(2-naphthyl)propanoyl]amino]-3-mercapto-propanoyl]amino]-3-(3-pyridyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C64H76N12O8S2 MolecularWeight: 1205.49384

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(CS)C(=O)NC(C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N)NC(=O)C(CCCCN)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CC=C5)NC(=O)C(CS)NC(=O)C(CC6=CC7=CC=CC=C7C=C6)N

Isomeric SMILES

CC(C)[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CC=C5)NC(=O)[C@@H](CS)NC(=O)[C@H](CC6=CC7=CC=CC=C7C=C6)N

InChI

InChI=1S/C64H76N12O8S2/c1-38(2)55(64(84)74-53(37-86)63(83)76-56(57(67)77)54(42-18-5-3-6-19-42)43-20-7-4-8-21-43)75-59(79)49(25-13-14-28-65)70-61(81)51(33-45-35-69-48-24-12-11-23-46(45)48)72-60(80)50(32-40-16-15-29-68-34-40)71-62(82)52(36-85)73-58(78)47(66)31-39-26-27-41-17-9-10-22-44(41)30-39/h3-12,15-24,26-27,29-30,34-35,38,47,49-56,69,85-86H,13-14,25,28,31-33,36-37,65-66H2,1-2H3,(H2,67,77)(H,70,81)(H,71,82)(H,72,80)(H,73,78)(H,74,84)(H,75,79)(H,76,83)/t47-,49-,50-,51+,52+,53-,55-,56+/m0/s1