(2S)-N-[(2R)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[2-(3-azanylpropanoylamino)ethanoylamino]-3-(2-chlorophenyl)propanamide

Systemtic Name: (2S)-N-[(2R)-1-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]-2-[2-(3-azanylpropanoylamino)ethanoylamino]-3-(2-chlorophenyl)propanamide Openeye Name: (2S)-N-[(1R)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]amino]-2-oxo-1-(sulfanylmethyl)ethyl]-2-[[2-(3-aminopropanoylamino)acetyl]amino]-3-(2-chlorophenyl)propanamide CAS Name: (2S)-N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-mercapto-1-oxopropan-2-yl]-2-[[2-[(3-amino-1-oxopropyl)amino]-1-oxoethyl]amino]-3-(2-chlorophenyl)propanamide IUPAC Name: (2S)-N-[(2R)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]-2-[[2-(3-aminopropanoylamino)acetyl]amino]-3-(2-chlorophenyl)propanamide Traditional Name: (2S)-N-[(1R)-2-[[(1S)-2-amino-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amino]-2-keto-1-(mercaptomethyl)ethyl]-2-[[2-(3-aminopropanoylamino)acetyl]amino]-3-(2-chlorophenyl)propionamide Formula: C28H34ClN7O5S MolecularWeight: 616.13146

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C(=C1)CC(C(=O)NC(CS)C(=O)NC(CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)CNC(=O)CCN)Cl

Isomeric SMILES

C1=CC=C(C(=C1)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N)NC(=O)CNC(=O)CCN)Cl

InChI

InChI=1S/C28H34ClN7O5S/c29-19-7-3-1-5-16(19)11-22(34-25(38)14-33-24(37)9-10-30)27(40)36-23(15-42)28(41)35-21(26(31)39)12-17-13-32-20-8-4-2-6-18(17)20/h1-8,13,21-23,32,42H,9-12,14-15,30H2,(H2,31,39)(H,33,37)(H,34,38)(H,35,41)(H,36,40)/t21-,22-,23-/m0/s1