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

Systemtic Name: 3-[[3-azanyl-4-[4-(phenylcarbonyl)-1,4-diazepan-1-yl]phenyl]carbonylamino]-3-thiophen-2-yl-propanoic acid Openeye Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propanoic acid CAS Name: 3-[[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)phenyl]-oxomethyl]amino]-3-thiophen-2-ylpropanoic acid IUPAC Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-thiophen-2-ylpropanoic acid Traditional Name: 3-[[3-amino-4-(4-benzoyl-1,4-diazepan-1-yl)benzoyl]amino]-3-(2-thienyl)propionic acid Formula: C26H28N4O4S MolecularWeight: 492.58992

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C26H28N4O4S/c27-20-16-19(25(33)28-21(17-24(31)32)23-8-4-15-35-23)9-10-22(20)29-11-5-12-30(14-13-29)26(34)18-6-2-1-3-7-18/h1-4,6-10,15-16,21H,5,11-14,17,27H2,(H,28,33)(H,31,32)