(2S)-3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]-2-[[2-methylpropyl-[(2S)-1-oxidanylidene-1-[(phenylmethyl)-(thiophen-2-ylmethyl)amino]propan-2-yl]carbamoyl]amino]propanoic acid

Systemtic Name: (2S)-3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]-2-[[2-methylpropyl-[(2S)-1-oxidanylidene-1-[(phenylmethyl)-(thiophen-2-ylmethyl)amino]propan-2-yl]carbamoyl]amino]propanoic acid Openeye Name: (2S)-2-[[[(1S)-2-[benzyl(2-thienylmethyl)amino]-1-methyl-2-oxo-ethyl]-isobutyl-carbamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid CAS Name: (2S)-3-[4-[[(2,6-dichlorophenyl)-oxomethyl]amino]phenyl]-2-[[[2-methylpropyl-[(2S)-1-oxo-1-[(phenylmethyl)-(thiophen-2-ylmethyl)amino]propan-2-yl]amino]-oxomethyl]amino]propanoic acid IUPAC Name: (2S)-2-[[[(2S)-1-[benzyl(thiophen-2-ylmethyl)amino]-1-oxopropan-2-yl]-(2-methylpropyl)carbamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid Traditional Name: (2S)-2-[[[(1S)-2-[benzyl(2-thenyl)amino]-2-keto-1-methyl-ethyl]-isobutyl-carbamoyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propionic acid Formula: C36H38Cl2N4O5S MolecularWeight: 709.68172

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN(C(C)C(=O)N(CC1=CC=CC=C1)CC2=CC=CS2)C(=O)NC(CC3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4Cl)Cl)C(=O)O

Isomeric SMILES

C[C@@H](C(=O)N(CC1=CC=CC=C1)CC2=CC=CS2)N(CC(C)C)C(=O)N[C@@H](CC3=CC=C(C=C3)NC(=O)C4=C(C=CC=C4Cl)Cl)C(=O)O

InChI

InChI=1S/C36H38Cl2N4O5S/c1-23(2)20-42(24(3)34(44)41(22-28-11-8-18-48-28)21-26-9-5-4-6-10-26)36(47)40-31(35(45)46)19-25-14-16-27(17-15-25)39-33(43)32-29(37)12-7-13-30(32)38/h4-18,23-24,31H,19-22H2,1-3H3,(H,39,43)(H,40,47)(H,45,46)/t24-,31-/m0/s1