3-[[3-(cyclopropylcarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-(cyclopropylcarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(cyclopropanecarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[cyclopropyl(oxo)methyl]amino]-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(cyclopropanecarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-(cyclopropanecarbonylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C25H30N4O6S MolecularWeight: 514.5939

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4CC4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4CC4

InChI

InChI=1S/C25H30N4O6S/c1-35-25(34)29-10-3-9-28(11-12-29)20-8-7-17(14-18(20)26-23(32)16-5-6-16)24(33)27-19(15-22(30)31)21-4-2-13-36-21/h2,4,7-8,13-14,16,19H,3,5-6,9-12,15H2,1H3,(H,26,32)(H,27,33)(H,30,31)