3-[[3-(1,3-benzodioxol-5-ylcarbonylamino)-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-(1,3-benzodioxol-5-ylcarbonylamino)-4-(4-cyclopropylcarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-(2-thienyl)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-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-[4-(cyclopropanecarbonyl)piperazino]-3-(piperonyloylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C30H30N4O7S MolecularWeight: 590.6468

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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=CC=CS4)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=CC=CS4)NC(=O)C5=CC6=C(C=C5)OCO6

InChI

InChI=1S/C30H30N4O7S/c35-27(36)16-22(26-2-1-13-42-26)32-28(37)19-5-7-23(33-9-11-34(12-10-33)30(39)18-3-4-18)21(14-19)31-29(38)20-6-8-24-25(15-20)41-17-40-24/h1-2,5-8,13-15,18,22H,3-4,9-12,16-17H2,(H,31,38)(H,32,37)(H,35,36)