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

Systemtic Name: 3-[[3-(phenylcarbamoylamino)-4-(4-thiophen-2-ylcarbonyl-1,4-diazepan-1-yl)phenyl]carbonylamino]-3-pyridin-3-yl-propanoic acid Openeye Name: 3-[[3-(phenylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propanoic acid CAS Name: 3-[[[3-[[anilino(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-(phenylcarbamoylamino)-4-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-pyridin-3-ylpropanoic acid Traditional Name: 3-[[3-(phenylcarbamoylamino)-4-[4-(2-thenoyl)-1,4-diazepan-1-yl]benzoyl]amino]-3-(3-pyridyl)propionic acid Formula: C32H32N6O5S MolecularWeight: 612.69868

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)NC5=CC=CC=C5

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CS2)C3=C(C=C(C=C3)C(=O)NC(CC(=O)O)C4=CN=CC=C4)NC(=O)NC5=CC=CC=C5

InChI

InChI=1S/C32H32N6O5S/c39-29(40)20-25(23-7-4-13-33-21-23)35-30(41)22-11-12-27(26(19-22)36-32(43)34-24-8-2-1-3-9-24)37-14-6-15-38(17-16-37)31(42)28-10-5-18-44-28/h1-5,7-13,18-19,21,25H,6,14-17,20H2,(H,35,41)(H,39,40)(H2,34,36,43)