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

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

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CC=CS2)N3CCCN(CC3)C(=O)C4CC4

Isomeric SMILES

COC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CC=CS2)N3CCCN(CC3)C(=O)C4CC4

InChI

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