(2S)-N-aminocarbonyl-3-methyl-2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanyl-butanamide

Systemtic Name: (2S)-N-aminocarbonyl-3-methyl-2-[5-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonylpyridin-2-yl]sulfanyl-butanamide Openeye Name: (2S)-2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]sulfanyl]-N-carbamoyl-3-methyl-butanamide CAS Name: (2S)-N-carbamoyl-3-methyl-2-[[5-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]-2-pyridinyl]thio]butanamide IUPAC Name: (2S)-2-[5-(4-benzylpiperazin-4-ium-1-yl)sulfonylpyridin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide Traditional Name: (2S)-2-[[5-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-2-pyridyl]thio]-N-carbamoyl-3-methyl-butyramide Formula: C22H30N5O4S2+ MolecularWeight: 492.6347

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)NC(=O)N)SC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CC(C)[C@@H](C(=O)NC(=O)N)SC1=NC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H29N5O4S2/c1-16(2)20(21(28)25-22(23)29)32-19-9-8-18(14-24-19)33(30,31)27-12-10-26(11-13-27)15-17-6-4-3-5-7-17/h3-9,14,16,20H,10-13,15H2,1-2H3,(H3,23,25,28,29)/p+1/t20-/m0/s1