(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

C26H37N2O6PS — CID 58265893

IUPAC(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(CCc1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C26H37N2O6PS/c1-4-33-35(30,34-5-2)15-14-22-18-28-23(19-27-22)17-26(29)25(16-20-8-6-7-9-20)21-10-12-24(13-11-21)36(3,31)32/h10-13,18-20,25H,4-9,14-17H2,1-3H3
InChIKeyCSGHQCAXFMCUEO-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.16
Rot. Bonds14

About (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one

(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 58265893) has the molecular formula C26H37N2O6PS and a molecular weight of 536.63 g/mol. Its IUPAC name is (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID58265893
Molecular FormulaC26H37N2O6PS
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCCOP(=O)(CCc1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C26H37N2O6PS/c1-4-33-35(30,34-5-2)15-14-22-18-28-23(19-27-22)17-26(29)25(16-20-8-6-7-9-20)21-10-12-24(13-11-21)36(3,31)32/h10-13,18-20,25H,4-9,14-17H2,1-3H3
InChIKeyCSGHQCAXFMCUEO-UHFFFAOYSA-N
XLogP5.16
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one with MolForge

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Related Compounds

(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
CID 161032181
(2R)-4-cyclopentyl-N-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606655
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266197
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfanyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;5-methyl-1,3-thiazol-2-amine
CID 161031056
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606774
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 58286727
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
ethyl 3-cyclopentyl-2-[4-(2-oxopropylsulfonyl)phenyl]propanoate
CID 67485838
3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87417676

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one (CID 58265893) is (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is CCOP(=O)(CCc1cnc(CC(=O)C(CC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC.
What is the InChIKey of (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is CSGHQCAXFMCUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N2O6PS/c1-4-33-35(30,34-5-2)15-14-22-18-28-23(19-27-22)17-26(29)25(16-20-8-6-7-9-20)21-10-12-24(13-11-21)36(3,31)32/h10-13,18-20,25H,4-9,14-17H2,1-3H3.
What are the key properties of (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one?
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 536.63 g/mol, XLogP of 5.16, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 58265893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).