(2S)-6-azanyl-N-[4-[[(2S)-1-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Systemtic Name: (2S)-6-azanyl-N-[4-[[(2S)-1-[[(2S)-1-azanyl-3-naphthalen-1-yl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-4-oxidanylidene-butyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-2-phenyl-ethanoyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Openeye Name: (2S)-6-amino-N-[4-[[(1S)-2-[[(1S)-2-amino-1-(1-naphthylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]amino]-4-oxo-butyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-phenyl-acetyl]amino]-3-sulfanyl-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide CAS Name: (2S)-6-amino-N-[4-[[(2S)-1-[[(2S)-1-amino-3-(1-naphthalenyl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]amino]-4-oxobutyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxo-2-phenylethyl]amino]-3-mercapto-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]hexanamide IUPAC Name: (2S)-6-amino-N-[4-[[(2S)-1-[[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-oxobutyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Traditional Name: (2S)-6-amino-N-[4-[[(1S)-2-[[(1S)-2-amino-2-keto-1-(1-naphthylmethyl)ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]amino]-4-keto-butyl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-2-phenyl-acetyl]amino]-3-mercapto-propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide Formula: C59H70N12O8S2 MolecularWeight: 1139.3927

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C(=O)NC(CS)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)NC(CC4=CNC5=CC=CC=C54)C(=O)NC(CCCCN)C(=O)NCCCC(=O)NC(CS)C(=O)NC(CC6=CC=CC7=CC=CC=C76)C(=O)N)N

Isomeric SMILES

C1=CC=C(C=C1)[C@@H](C(=O)N[C@H](CS)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)NCCCC(=O)N[C@H](CS)C(=O)N[C@@H](CC6=CC=CC7=CC=CC=C76)C(=O)N)N

InChI

InChI=1S/C59H70N12O8S2/c60-26-11-10-24-45(54(74)63-27-13-25-51(72)66-49(33-80)57(77)68-46(53(62)73)28-37-18-12-17-35-14-4-5-19-40(35)37)67-55(75)47(29-38-31-64-43-22-8-6-20-41(38)43)69-56(76)48(30-39-32-65-44-23-9-7-21-42(39)44)70-58(78)50(34-81)71-59(79)52(61)36-15-2-1-3-16-36/h1-9,12,14-23,31-32,45-50,52,64-65,80-81H,10-11,13,24-30,33-34,60-61H2,(H2,62,73)(H,63,74)(H,66,72)(H,67,75)(H,68,77)(H,69,76)(H,70,78)(H,71,79)/t45-,46-,47+,48-,49+,50+,52-/m0/s1