(3S)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-[methyl(phenyl)amino]-4-oxidanylidene-butanoic acid

Systemtic Name: (3S)-3-[[(3S)-2-[(2S)-2-azanyl-3-(2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinolin-3-yl]carbonylamino]-4-[methyl(phenyl)amino]-4-oxidanylidene-butanoic acid Openeye Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(N-methylanilino)-4-oxo-butanoic acid CAS Name: (3S)-3-[[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinolin-3-yl]-oxomethyl]amino]-4-(N-methylanilino)-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-(N-methylanilino)-4-oxobutanoic acid Traditional Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-keto-4-(N-methylanilino)butyric acid Formula: C32H36N4O6 MolecularWeight: 572.65144

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)NC(CC(=O)O)C(=O)N(C)C4=CC=CC=C4)N)C)O

Isomeric SMILES

CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC(=O)O)C(=O)N(C)C4=CC=CC=C4)N)C)O

InChI

InChI=1S/C32H36N4O6/c1-19-13-24(37)14-20(2)25(19)16-26(33)31(41)36-18-22-10-8-7-9-21(22)15-28(36)30(40)34-27(17-29(38)39)32(42)35(3)23-11-5-4-6-12-23/h4-14,26-28,37H,15-18,33H2,1-3H3,(H,34,40)(H,38,39)/t26-,27-,28-/m0/s1