S-[2-[(1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate

Systemtic Name: S-[2-[(1-azanyl-1-oxidanylidene-3-phenyl-propan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Openeye Name: S-[2-[(2-amino-1-benzyl-2-oxo-ethyl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate CAS Name: 5-(1-pyridin-1-iumyl)pentanethioic acid S-[2-[[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-oxomethyl]phenyl] ester IUPAC Name: S-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]phenyl] 5-pyridin-1-ium-1-ylpentanethioate Traditional Name: 5-pyridin-1-ium-1-ylpentanethioic acid S-[2-[(2-amino-1-benzyl-2-keto-ethyl)carbamoyl]phenyl] ester Formula: C26H28N3O3S+ MolecularWeight: 462.58382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C2=CC=CC=C2SC(=O)CCCC[N+]3=CC=CC=C3

Isomeric SMILES

C1=CC=C(C=C1)CC(C(=O)N)NC(=O)C2=CC=CC=C2SC(=O)CCCC[N+]3=CC=CC=C3

InChI

InChI=1S/C26H27N3O3S/c27-25(31)22(19-20-11-3-1-4-12-20)28-26(32)21-13-5-6-14-23(21)33-24(30)15-7-10-18-29-16-8-2-9-17-29/h1-6,8-9,11-14,16-17,22H,7,10,15,18-19H2,(H2-,27,28,31,32)/p+1