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

Systemtic Name: 3-[[3-(cyclobutylcarbonylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(cyclobutanecarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[cyclobutyl(oxo)methyl]amino]-4-[4-[oxo(thiophen-2-yl)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(cyclobutanecarbonylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(cyclobutanecarbonylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C30H33N5O5S MolecularWeight: 575.67852

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CC=CS5

Isomeric SMILES

C1CC(C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC(CC(=O)O)C3=CN=CC=C3)N4CCCN(CC4)C(=O)C5=CC=CS5

InChI

InChI=1S/C30H33N5O5S/c36-27(37)18-23(22-7-2-11-31-19-22)32-29(39)21-9-10-25(24(17-21)33-28(38)20-5-1-6-20)34-12-4-13-35(15-14-34)30(40)26-8-3-16-41-26/h2-3,7-11,16-17,19-20,23H,1,4-6,12-15,18H2,(H,32,39)(H,33,38)(H,36,37)