ethyl (2S)-2-[[(2S)-6-azanyl-1-(1,3-benzothiazol-2-ylsulfanyl)-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoate

Systemtic Name: ethyl (2S)-2-[[(2S)-6-azanyl-1-(1,3-benzothiazol-2-ylsulfanyl)-1-oxidanylidene-hexan-2-yl]amino]-4-phenyl-butanoate Openeye Name: ethyl (2S)-2-[[(1S)-5-amino-1-(1,3-benzothiazol-2-ylsulfanylcarbonyl)pentyl]amino]-4-phenyl-butanoate CAS Name: (2S)-2-[[(2S)-6-amino-1-(1,3-benzothiazol-2-ylthio)-1-oxohexan-2-yl]amino]-4-phenylbutanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-[[(2S)-6-amino-1-(1,3-benzothiazol-2-ylsulfanyl)-1-oxohexan-2-yl]amino]-4-phenylbutanoate Traditional Name: (2S)-2-[[(1S)-5-amino-1-(1,3-benzothiazol-2-ylthio)carbonyl-pentyl]amino]-4-phenyl-butyric acid ethyl ester Formula: C25H31N3O3S2 MolecularWeight: 485.66194

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCC1=CC=CC=C1)NC(CCCCN)C(=O)SC2=NC3=CC=CC=C3S2

Isomeric SMILES

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](CCCCN)C(=O)SC2=NC3=CC=CC=C3S2

InChI

InChI=1S/C25H31N3O3S2/c1-2-31-23(29)20(16-15-18-10-4-3-5-11-18)27-21(13-8-9-17-26)24(30)33-25-28-19-12-6-7-14-22(19)32-25/h3-7,10-12,14,20-21,27H,2,8-9,13,15-17,26H2,1H3/t20-,21-/m0/s1