(3R)-1-[(2S)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxamide

Systemtic Name: (3R)-1-[(2S)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxamide Openeye Name: (3R)-1-[(2S)-2-acetamido-3-(3-bromophenyl)sulfanyl-propanoyl]piperidine-3-carboxamide CAS Name: (3R)-1-[(2S)-2-acetamido-3-[(3-bromophenyl)thio]-1-oxopropyl]-3-piperidinecarboxamide IUPAC Name: (3R)-1-[(2S)-2-acetamido-3-(3-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxamide Traditional Name: (3R)-1-[(2S)-2-acetamido-3-[(3-bromophenyl)thio]propanoyl]nipecotamide Formula: C17H22BrN3O3S MolecularWeight: 428.34388

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC(CSC1=CC(=CC=C1)Br)C(=O)N2CCCC(C2)C(=O)N

Isomeric SMILES

CC(=O)N[C@H](CSC1=CC(=CC=C1)Br)C(=O)N2CCC[C@H](C2)C(=O)N

InChI

InChI=1S/C17H22BrN3O3S/c1-11(22)20-15(10-25-14-6-2-5-13(18)8-14)17(24)21-7-3-4-12(9-21)16(19)23/h2,5-6,8,12,15H,3-4,7,9-10H2,1H3,(H2,19,23)(H,20,22)/t12-,15-/m1/s1