(phenylmethyl) (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxidanylidene-butanoate

Systemtic Name: (phenylmethyl) (3S)-4-[[(2S)-1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxidanylidene-butanoate Openeye Name: benzyl (3S)-4-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-oxo-butanoate CAS Name: (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-[[(tert-butylamino)-oxomethyl]amino]-3-(1H-indol-3-yl)-1-oxopropyl]amino]-6-[[(2-methylanilino)-oxomethyl]amino]-1-oxohexyl]amino]-4-oxobutanoic acid (phenylmethyl) ester IUPAC Name: benzyl (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylphenyl)carbamoylamino]hexanoyl]amino]-4-oxobutanoate Traditional Name: (3S)-4-[[(1S)-2-amino-1-benzyl-2-keto-ethyl]-methyl-amino]-3-[[(2S)-2-[[(2S)-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-(o-tolylcarbamoylamino)hexanoyl]amino]-4-keto-butyric acid benzyl ester Formula: C51H63N9O8 MolecularWeight: 930.10142

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1NC(=O)NCCCCC(C(=O)NC(CC(=O)OCC2=CC=CC=C2)C(=O)N(C)C(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CNC5=CC=CC=C54)NC(=O)NC(C)(C)C

Isomeric SMILES

CC1=CC=CC=C1NC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(=O)OCC2=CC=CC=C2)C(=O)N(C)[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)NC(C)(C)C

InChI

InChI=1S/C51H63N9O8/c1-33-18-12-14-24-38(33)57-49(66)53-27-17-16-26-40(55-47(64)41(58-50(67)59-51(2,3)4)29-36-31-54-39-25-15-13-23-37(36)39)46(63)56-42(30-44(61)68-32-35-21-10-7-11-22-35)48(65)60(5)43(45(52)62)28-34-19-8-6-9-20-34/h6-15,18-25,31,40-43,54H,16-17,26-30,32H2,1-5H3,(H2,52,62)(H,55,64)(H,56,63)(H2,53,57,66)(H2,58,59,67)/t40-,41-,42-,43-/m0/s1