(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide

C25H36N3O6PS — CID 143606774

IUPAC(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCOP(=O)(Cc1cnc(NC(=O)[C@H](CCC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C25H36N3O6PS/c1-4-33-35(30,34-5-2)18-21-16-27-24(17-26-21)28-25(29)23(15-10-19-8-6-7-9-19)20-11-13-22(14-12-20)36(3,31)32/h11-14,16-17,19,23H,4-10,15,18H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyVIYUMKQTCHJSGW-HSZRJFAPSA-N
MW537.62 g/mol
LogP5.34
Rot. Bonds13

About (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide

(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide (PubChem CID 143606774) has the molecular formula C25H36N3O6PS and a molecular weight of 537.62 g/mol. Its IUPAC name is (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
PubChem CID143606774
Molecular FormulaC25H36N3O6PS
Molecular Weight537.62 g/mol
Exact Mass537.21
IUPAC Name(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
SMILESCCOP(=O)(Cc1cnc(NC(=O)[C@H](CCC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC
InChIInChI=1S/C25H36N3O6PS/c1-4-33-35(30,34-5-2)18-21-16-27-24(17-26-21)28-25(29)23(15-10-19-8-6-7-9-19)20-11-13-22(14-12-20)36(3,31)32/h11-14,16-17,19,23H,4-10,15,18H2,1-3H3,(H,27,28,29)/t23-/m1/s1
InChIKeyVIYUMKQTCHJSGW-HSZRJFAPSA-N
XLogP5.34
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.62
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4-cyclopentyl-N-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide
CID 143606655
(3R)-4-cyclopent-3-en-1-yl-1-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one;methane
CID 161032181
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
(2R)-3-cyclopentyl-N-[4-(2-diethoxyphosphorylethyl)-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 59649373
(2R)-N-(5-bromo-2-pyridinyl)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 67490264
(3R)-4-cyclopentyl-1-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266197
3-cyclopentyl-N-[5-(1-hydroxy-2-iminoethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)propanamide
CID 87417676
4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
CID 143606177
(3R)-4-cyclopentyl-1-[5-(diethoxyphosphorylmethylsulfonyl)-1,3-thiazol-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58266126
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(methylsulfonylmethyl)pyrazin-2-yl]propanamide
CID 10051679
(2R)-2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-[(2Z)-2-hydroxyiminoethyl]pyrazin-2-yl]propanamide
CID 87417750
(2R)-3-cyclopentyl-N-[4-[diethoxyphosphoryl(hydroxy)methyl]-1,3-thiazol-2-yl]-2-(4-methylsulfonylphenyl)propanamide;methane
CID 158673453

Frequently Asked Questions

What is the IUPAC name of (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide?
The IUPAC name of (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide (CID 143606774) is (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide.
What is the SMILES notation for (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide?
The canonical SMILES for (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide is CCOP(=O)(Cc1cnc(NC(=O)[C@H](CCC2CCCC2)c2ccc(S(C)(=O)=O)cc2)cn1)OCC.
What is the InChIKey of (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide?
The InChIKey is VIYUMKQTCHJSGW-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H36N3O6PS/c1-4-33-35(30,34-5-2)18-21-16-27-24(17-26-21)28-25(29)23(15-10-19-8-6-7-9-19)20-11-13-22(14-12-20)36(3,31)32/h11-14,16-17,19,23H,4-10,15,18H2,1-3H3,(H,27,28,29)/t23-/m1/s1.
What are the key properties of (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide?
(2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide has a molecular weight of 537.62 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-cyclopentyl-N-[5-(diethoxyphosphorylmethyl)pyrazin-2-yl]-2-(4-methylsulfonylphenyl)butanamide is sourced from PubChem (CID 143606774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).