4-[1,3-bis(oxidanylidene)benzo[f]isoindol-2-yl]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid

Systemtic Name: 4-[1,3-bis(oxidanylidene)benzo[f]isoindol-2-yl]-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxidanylidene-propan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid Openeye Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[(1S)-1-[(4-methoxyphenyl)methyl]-2-(methylamino)-2-oxo-ethyl]carbamoyl]cyclohexyl]amino]butanoic acid CAS Name: 4-(1,3-dioxo-2-benzo[f]isoindolyl)-2-[[1-[[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]amino]-oxomethyl]cyclohexyl]amino]butanoic acid IUPAC Name: 4-(1,3-dioxobenzo[f]isoindol-2-yl)-2-[[1-[[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexyl]amino]butanoic acid Traditional Name: 4-(1,3-diketobenz[f]isoindol-2-yl)-2-[[1-[[(1S)-2-keto-2-(methylamino)-1-p-anisyl-ethyl]carbamoyl]cyclohexyl]amino]butyric acid Formula: C34H38N4O7 MolecularWeight: 614.68812

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Descriptors Computed from Structure

Canonical SMILES:

CNC(=O)C(CC1=CC=C(C=C1)OC)NC(=O)C2(CCCCC2)NC(CCN3C(=O)C4=CC5=CC=CC=C5C=C4C3=O)C(=O)O

Isomeric SMILES

CNC(=O)[C@H](CC1=CC=C(C=C1)OC)NC(=O)C2(CCCCC2)NC(CCN3C(=O)C4=CC5=CC=CC=C5C=C4C3=O)C(=O)O

InChI

InChI=1S/C34H38N4O7/c1-35-29(39)28(18-21-10-12-24(45-2)13-11-21)36-33(44)34(15-6-3-7-16-34)37-27(32(42)43)14-17-38-30(40)25-19-22-8-4-5-9-23(22)20-26(25)31(38)41/h4-5,8-13,19-20,27-28,37H,3,6-7,14-18H2,1-2H3,(H,35,39)(H,36,44)(H,42,43)/t27?,28-/m0/s1