(2S)-2-acetamido-N-[(2R)-1-(dipentylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]-3-(4-hydroxyphenyl)propanamide

Systemtic Name: (2S)-2-acetamido-N-[(2R)-1-(dipentylamino)-1-oxidanylidene-3-(phenylmethylsulfanyl)propan-2-yl]-3-(4-hydroxyphenyl)propanamide Openeye Name: (2S)-2-acetamido-N-[(1R)-1-(benzylsulfanylmethyl)-2-(dipentylamino)-2-oxo-ethyl]-3-(4-hydroxyphenyl)propanamide CAS Name: (2S)-2-acetamido-N-[(2R)-1-(dipentylamino)-1-oxo-3-(phenylmethylthio)propan-2-yl]-3-(4-hydroxyphenyl)propanamide IUPAC Name: (2S)-2-acetamido-N-[(2R)-3-benzylsulfanyl-1-(dipentylamino)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide Traditional Name: (2S)-2-acetamido-N-[(1R)-1-[(benzylthio)methyl]-2-(diamylamino)-2-keto-ethyl]-3-(4-hydroxyphenyl)propionamide Formula: C31H45N3O4S MolecularWeight: 555.7717

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCN(CCCCC)C(=O)C(CSCC1=CC=CC=C1)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C

Isomeric SMILES

CCCCCN(CCCCC)C(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C

InChI

InChI=1S/C31H45N3O4S/c1-4-6-11-19-34(20-12-7-5-2)31(38)29(23-39-22-26-13-9-8-10-14-26)33-30(37)28(32-24(3)35)21-25-15-17-27(36)18-16-25/h8-10,13-18,28-29,36H,4-7,11-12,19-23H2,1-3H3,(H,32,35)(H,33,37)/t28-,29-/m0/s1