3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonyl-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid

Systemtic Name: 3-[[3-azanyl-4-[4-(4-cyanophenyl)carbonyl-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-amino-4-[4-[(4-cyanophenyl)-oxomethyl]-1,4-diazepan-1-yl]phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-amino-4-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C27H27N5O4S MolecularWeight: 517.59938

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)N

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=C(C=C2)C#N)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CC=CS4)N

InChI

InChI=1S/C27H27N5O4S/c28-17-18-4-6-19(7-5-18)27(36)32-11-2-10-31(12-13-32)23-9-8-20(15-21(23)29)26(35)30-22(16-25(33)34)24-3-1-14-37-24/h1,3-9,14-15,22H,2,10-13,16,29H2,(H,30,35)(H,33,34)