(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide

C20H28N2O3S — CID 160640880

IUPAC(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide
SMILESO=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Cc2ccccc2)N1
InChIInChI=1S/C20H28N2O3S/c23-18(14-15-8-3-1-4-9-15)16(10-5-2-6-13-26)22-20(25)17-11-7-12-19(24)21-17/h1,3-4,8-9,16-17,26H,2,5-7,10-14H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyRGVUWIGYSQWUQR-IRXDYDNUSA-N
MW376.52 g/mol
LogP2.44
Rot. Bonds10

About (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide

(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide (PubChem CID 160640880) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide
PubChem CID160640880
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide
SMILESO=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Cc2ccccc2)N1
InChIInChI=1S/C20H28N2O3S/c23-18(14-15-8-3-1-4-9-15)16(10-5-2-6-13-26)22-20(25)17-11-7-12-19(24)21-17/h1,3-4,8-9,16-17,26H,2,5-7,10-14H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyRGVUWIGYSQWUQR-IRXDYDNUSA-N
XLogP2.44
TPSA75.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-N'-hydroxy-2-[[(2S)-6-oxopiperidine-2-carbonyl]amino]-N-phenyloctanediamide
CID 72946640
S-[(6S)-7-[2-(3-methylphenyl)ethylamino]-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] ethanethioate
CID 71534513
5-oxo-N-[1-oxo-3-phenyl-1-(pyrrolidine-2-carbonylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 69292399
6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
CID 91746362
3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoic acid;hydrate
CID 70535842
5-oxo-N-(1-phenylpropan-2-yl)pyrrolidine-2-carboxamide
CID 3051644
S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
CID 118721868
(2S)-4-phenyl-2-(piperidine-2-carbonylamino)butanoic acid
CID 104983399
(2S)-2-[[(4S)-2-oxo-1,3-diazepane-4-carbonyl]amino]-4-phenylbutanoic acid
CID 10381271
N-(1,6-diamino-1-oxohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71339039
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
[(5S)-6-oxo-6-phenylmethoxy-5-[[(2S)-piperidine-2-carbonyl]amino]hexyl] benzoate;hydrochloride
CID 161374193

Frequently Asked Questions

What is the IUPAC name of (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide?
The IUPAC name of (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide (CID 160640880) is (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide is O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Cc2ccccc2)N1.
What is the InChIKey of (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide?
The InChIKey is RGVUWIGYSQWUQR-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H28N2O3S/c23-18(14-15-8-3-1-4-9-15)16(10-5-2-6-13-26)22-20(25)17-11-7-12-19(24)21-17/h1,3-4,8-9,16-17,26H,2,5-7,10-14H2,(H,21,24)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide?
(2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide has a molecular weight of 376.52 g/mol, XLogP of 2.44, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-oxo-N-[(3S)-2-oxo-1-phenyl-8-sulfanyloctan-3-yl]piperidine-2-carboxamide is sourced from PubChem (CID 160640880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).