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

Systemtic Name: 3-[[3-(cyclobutylcarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-(cyclobutanecarbonylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-[[cyclobutyl(oxo)methyl]amino]-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-(cyclobutanecarbonylamino)-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-(cyclobutanecarbonylamino)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H32N4O6S MolecularWeight: 528.62048

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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)C4CCC4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NC(CC(=O)O)C3=CC=CS3)NC(=O)C4CCC4

InChI

InChI=1S/C26H32N4O6S/c1-36-26(35)30-11-4-10-29(12-13-30)21-9-8-18(15-19(21)27-24(33)17-5-2-6-17)25(34)28-20(16-23(31)32)22-7-3-14-37-22/h3,7-9,14-15,17,20H,2,4-6,10-13,16H2,1H3,(H,27,33)(H,28,34)(H,31,32)