3-[[3-(1,3-benzodioxol-5-ylcarbonylamino)-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(1,3-benzodioxol-5-ylcarbonylamino)-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-4-[4-[cyclopropyl(oxo)methyl]-1-piperazinyl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)piperazino]-3-(piperonyloylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C31H31N5O7 MolecularWeight: 585.60714

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Descriptors Computed from Structure

Canonical SMILES:

C1CC1C(=O)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5=CC6=C(C=C5)OCO6

Isomeric SMILES

C1CC1C(=O)N2CCN(CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C31H31N5O7/c37-28(38)16-23(22-2-1-9-32-17-22)33-29(39)20-5-7-25(35-10-12-36(13-11-35)31(41)19-3-4-19)24(14-20)34-30(40)21-6-8-26-27(15-21)43-18-42-26/h1-2,5-9,14-15,17,19,23H,3-4,10-13,16,18H2,(H,33,39)(H,34,40)(H,37,38)