S-[3-(methylcarbamoyl)-4-(4-methylpentylcarbamoylamino)-4-phenyl-butyl] ethanethioate

Systemtic Name: S-[3-(methylcarbamoyl)-4-(4-methylpentylcarbamoylamino)-4-phenyl-butyl] ethanethioate Openeye Name: S-[3-[(isohexylcarbamoylamino)-phenyl-methyl]-4-(methylamino)-4-oxo-butyl] ethanethioate CAS Name: ethanethioic acid S-[3-(methylcarbamoyl)-4-[[(4-methylpentylamino)-oxomethyl]amino]-4-phenylbutyl] ester IUPAC Name: S-[3-(methylcarbamoyl)-4-(4-methylpentylcarbamoylamino)-4-phenylbutyl] ethanethioate Traditional Name: ethanethioic acid S-[3-[(isohexylcarbamoylamino)-phenyl-methyl]-4-keto-4-(methylamino)butyl] ester Formula: C21H33N3O3S MolecularWeight: 407.57002

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCCNC(=O)NC(C1=CC=CC=C1)C(CCSC(=O)C)C(=O)NC

Isomeric SMILES

CC(C)CCCNC(=O)NC(C1=CC=CC=C1)C(CCSC(=O)C)C(=O)NC

InChI

InChI=1S/C21H33N3O3S/c1-15(2)9-8-13-23-21(27)24-19(17-10-6-5-7-11-17)18(20(26)22-4)12-14-28-16(3)25/h5-7,10-11,15,18-19H,8-9,12-14H2,1-4H3,(H,22,26)(H2,23,24,27)