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

Systemtic Name: 3-[[3-benzamido-4-(4-cyclopropylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-benzamido-4-[4-[cyclopropyl(oxo)methyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-benzamido-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C30H32N4O5S MolecularWeight: 560.66388

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2CC2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)NC(=O)C5=CC=CC=C5

InChI

InChI=1S/C30H32N4O5S/c35-27(36)19-24(26-8-4-17-40-26)32-29(38)22-11-12-25(23(18-22)31-28(37)20-6-2-1-3-7-20)33-13-5-14-34(16-15-33)30(39)21-9-10-21/h1-4,6-8,11-12,17-18,21,24H,5,9-10,13-16,19H2,(H,31,37)(H,32,38)(H,35,36)