3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-(cyclopropylcarbonylamino)phenyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid

Systemtic Name: 3-[[4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]-3-(cyclopropylcarbonylamino)phenyl]carbonylamino]-3-(4-fluorophenyl)propanoic acid Openeye Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(cyclopropanecarbonylamino)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid CAS Name: 3-[[[4-[4-[1,3-benzodioxol-5-yl(oxo)methyl]-1-piperazinyl]-3-[[cyclopropyl(oxo)methyl]amino]phenyl]-oxomethyl]amino]-3-(4-fluorophenyl)propanoic acid IUPAC Name: 3-[[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-3-(cyclopropanecarbonylamino)benzoyl]amino]-3-(4-fluorophenyl)propanoic acid Traditional Name: 3-[[3-(cyclopropanecarbonylamino)-4-(4-piperonyloylpiperazino)benzoyl]amino]-3-(4-fluorophenyl)propionic acid Formula: C32H31FN4O7 MolecularWeight: 602.609543

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)F)N4CCN(CC4)C(=O)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CC1C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CC=C(C=C3)F)N4CCN(CC4)C(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C32H31FN4O7/c33-23-7-3-19(4-8-23)24(17-29(38)39)34-31(41)21-5-9-26(25(15-21)35-30(40)20-1-2-20)36-11-13-37(14-12-36)32(42)22-6-10-27-28(16-22)44-18-43-27/h3-10,15-16,20,24H,1-2,11-14,17-18H2,(H,34,41)(H,35,40)(H,38,39)