3-[[3-[(4-cyanophenyl)carbonylamino]-4-(4-methoxycarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-[(4-cyanophenyl)carbonylamino]-4-(4-methoxycarbonylpiperazin-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-[(4-cyanobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[(4-cyanophenyl)-oxomethyl]amino]-4-(4-methoxycarbonyl-1-piperazinyl)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-[(4-cyanobenzoyl)amino]-4-(4-methoxycarbonylpiperazin-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxypiperazino)-3-[(4-cyanobenzoyl)amino]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C28H27N5O6S MolecularWeight: 561.60888

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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=CC=C(C=C4)C#N

Isomeric SMILES

COC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4=CC=C(C=C4)C#N

InChI

InChI=1S/C28H27N5O6S/c1-39-28(38)33-12-10-32(11-13-33)23-9-8-20(27(37)31-22(16-25(34)35)24-3-2-14-40-24)15-21(23)30-26(36)19-6-4-18(17-29)5-7-19/h2-9,14-15,22H,10-13,16H2,1H3,(H,30,36)(H,31,37)(H,34,35)