3-[[3-(3,3-dimethylbutanoylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid

Systemtic Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[(3,3-dimethyl-1-oxobutyl)amino]-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-(3-pyridinyl)propanoic acid IUPAC Name: 3-[[3-(3,3-dimethylbutanoylamino)-4-(4-methoxycarbonyl-1,4-diazepan-1-yl)benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[4-(4-carbomethoxy-1,4-diazepan-1-yl)-3-(3,3-dimethylbutanoylamino)benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C28H37N5O6 MolecularWeight: 539.62328

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)CC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)OC

Isomeric SMILES

CC(C)(C)CC(=O)NC1=C(C=CC(=C1)C(=O)NC(CC(=O)O)C2=CN=CC=C2)N3CCCN(CC3)C(=O)OC

InChI

InChI=1S/C28H37N5O6/c1-28(2,3)17-24(34)30-22-15-19(26(37)31-21(16-25(35)36)20-7-5-10-29-18-20)8-9-23(22)32-11-6-12-33(14-13-32)27(38)39-4/h5,7-10,15,18,21H,6,11-14,16-17H2,1-4H3,(H,30,34)(H,31,37)(H,35,36)