(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane

C26H37N2O6PS — CID 161032181

IUPAC(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
SMILESC.CCOP(=O)(Cc1cnc(CC(=O)C(CC2CC=CC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C25H33N2O6PS.CH4/c1-4-32-34(29,33-5-2)18-22-17-26-21(16-27-22)15-25(28)24(14-19-8-6-7-9-19)20-10-12-23(13-11-20)35(3,30)31;/h6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,1-3H3;1H4
InChIKeyTZTMINKUQIYNJP-UHFFFAOYSA-N
MW536.63 g/mol
LogP5.53
Rot. Bonds13

About (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane

(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane (PubChem CID 161032181) has the molecular formula C26H37N2O6PS and a molecular weight of 536.63 g/mol. Its IUPAC name is (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane.

Molecular Properties

Compound Name(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
PubChem CID161032181
Molecular FormulaC26H37N2O6PS
Molecular Weight536.63 g/mol
Exact Mass536.21
IUPAC Name(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
SMILESC.CCOP(=O)(Cc1cnc(CC(=O)C(CC2CC=CC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C25H33N2O6PS.CH4/c1-4-32-34(29,33-5-2)18-22-17-26-21(16-27-22)15-25(28)24(14-19-8-6-7-9-19)20-10-12-23(13-11-20)35(3,30)31;/h6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,1-3H3;1H4
InChIKeyTZTMINKUQIYNJP-UHFFFAOYSA-N
XLogP5.53
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266197
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606774
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(2R)-3-cyclopent-3-en-1-yl-2-(4-methylsulfonylphenyl)propanoic acid
CID 66908618
(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-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606655
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
2-[[2-[4-cyclopentyl-3-(4-methylsulfonylphenyl)-2-oxobutyl]-1,3-thiazol-5-yl]sulfanyl]acetic acid
CID 58286727
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 59649354
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane?
The IUPAC name of (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane (CID 161032181) is (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane.
What is the SMILES notation for (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane?
The canonical SMILES for (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane is C.CCOP(=O)(Cc1cnc(CC(=O)C(CC2CC=CC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC.
What is the InChIKey of (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane?
The InChIKey is TZTMINKUQIYNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N2O6PS.CH4/c1-4-32-34(29,33-5-2)18-22-17-26-21(16-27-22)15-25(28)24(14-19-8-6-7-9-19)20-10-12-23(13-11-20)35(3,30)31;/h6-7,10-13,16-17,19,24H,4-5,8-9,14-15,18H2,1-3H3;1H4.
What are the key properties of (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane?
(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane has a molecular weight of 536.63 g/mol, XLogP of 5.53, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane is sourced from PubChem (CID 161032181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).