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

Systemtic Name: 3-[[3-(1,3-benzodioxol-5-ylcarbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[1,3-benzodioxol-5-yl(oxo)methyl]amino]-4-(4-methoxycarbonyl-1-piperazinyl)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(1,3-benzodioxole-5-carbonylamino)-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxypiperazino)-3-(piperonyloylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C28H28N4O8S MolecularWeight: 580.60892

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

COC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C28H28N4O8S/c1-38-28(37)32-10-8-31(9-11-32)21-6-4-17(26(35)30-20(15-25(33)34)24-3-2-12-41-24)13-19(21)29-27(36)18-5-7-22-23(14-18)40-16-39-22/h2-7,12-14,20H,8-11,15-16H2,1H3,(H,29,36)(H,30,35)(H,33,34)