cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

C30H38N4O4S2 — CID 87700196

IUPACcis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(SC(C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H38N4O4S2/c31-16-17-33-30(36)27-9-5-4-8-24(27)21-40(37,38)26-12-10-25(11-13-26)39-28(29(32)35)23-14-18-34(19-15-23)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,23-24,27-28H,4-5,8-9,14-15,17-21H2,(H2,32,35)(H,33,36)/t24-,27+,28?/m1/s1
InChIKeyXOZXARGHERSLDT-BCMCQDRUSA-N
MW582.79 g/mol
LogP3.76
Rot. Bonds11

About cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide

cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (PubChem CID 87700196) has the molecular formula C30H38N4O4S2 and a molecular weight of 582.79 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
PubChem CID87700196
Molecular FormulaC30H38N4O4S2
Molecular Weight582.79 g/mol
Exact Mass582.23
IUPAC Namecis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
SMILESN#CCNC(=O)[C@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(SC(C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C30H38N4O4S2/c31-16-17-33-30(36)27-9-5-4-8-24(27)21-40(37,38)26-12-10-25(11-13-26)39-28(29(32)35)23-14-18-34(19-15-23)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,23-24,27-28H,4-5,8-9,14-15,17-21H2,(H2,32,35)(H,33,36)/t24-,27+,28?/m1/s1
InChIKeyXOZXARGHERSLDT-BCMCQDRUSA-N
XLogP3.76
TPSA133.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.79
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2R)-N-(cyanomethyl)-2-[(4-methylsulfanylphenyl)sulfonylmethyl]cyclopentane-1-carboxamide
CID 87700139
cis-(1R,2R)-2-[[4-[2-[benzyl(piperidin-4-yl)amino]-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide
CID 87948052
N-(cyanomethyl)-2-(pyridin-4-ylsulfonylmethyl)cyclohexane-1-carboxamide
CID 85064032
2-[4-[[(1S,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfonyl]phenyl]sulfanylethyl methanesulfonate
CID 87700500
N-(cyanomethyl)-2-(phenylsulfanylmethyl)cyclohexane-1-carboxamide
CID 70683941
4-[[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]methylsulfanyl]benzoic acid
CID 87700089
methyl 3-amino-2-(1-benzylpiperidin-4-yl)propanoate
CID 83826140
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
(2R)-N-(cyanomethyl)-2-cyclohexyl-2-phenylacetamide
CID 125465712
benzyl (2R)-2-aminopropanoate;benzyl (2R)-2-[[(1R,2R)-2-ethylcyclopentanecarbonyl]amino]propanoate;4-methylbenzenesulfonic acid
CID 123377917
dimethyl (2R)-2-[(3R)-1-benzylpyrrolidin-3-yl]-3-methylbutanedioate
CID 166986160
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide (CID 87700196) is cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is N#CCNC(=O)[C@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(SC(C(N)=O)C2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
The InChIKey is XOZXARGHERSLDT-BCMCQDRUSA-N. The full InChI is InChI=1S/C30H38N4O4S2/c31-16-17-33-30(36)27-9-5-4-8-24(27)21-40(37,38)26-12-10-25(11-13-26)39-28(29(32)35)23-14-18-34(19-15-23)20-22-6-2-1-3-7-22/h1-3,6-7,10-13,23-24,27-28H,4-5,8-9,14-15,17-21H2,(H2,32,35)(H,33,36)/t24-,27+,28?/m1/s1.
What are the key properties of cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide?
cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide has a molecular weight of 582.79 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[4-[2-amino-1-(1-benzylpiperidin-4-yl)-2-oxoethyl]sulfanylphenyl]sulfonylmethyl]-N-(cyanomethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 87700196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).