(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one

C32H40N2O6S — CID 158476146

IUPAC(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one
SMILESO=C1CC[C@H](C[C@@H](C(=O)Cc2cnc(CCOC3CCCCO3)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C32H40N2O6S/c35-26-8-4-21(15-26)16-28(23-7-11-31(29(17-23)22-5-6-22)41(37,38)27-9-10-27)30(36)18-25-20-33-24(19-34-25)12-14-40-32-3-1-2-13-39-32/h7,11,17,19-22,27-28,32H,1-6,8-10,12-16,18H2/t21-,28+,32?/m0/s1
InChIKeyHGYOAZWDOZRXIJ-CDRCNVCYSA-N
MW580.75 g/mol
LogP5.03
Rot. Bonds13

About (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one

(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one (PubChem CID 158476146) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one
PubChem CID158476146
Molecular FormulaC32H40N2O6S
Molecular Weight580.75 g/mol
Exact Mass580.26
IUPAC Name(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one
SMILESO=C1CC[C@H](C[C@@H](C(=O)Cc2cnc(CCOC3CCCCO3)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1
InChIInChI=1S/C32H40N2O6S/c35-26-8-4-21(15-26)16-28(23-7-11-31(29(17-23)22-5-6-22)41(37,38)27-9-10-27)30(36)18-25-20-33-24(19-34-25)12-14-40-32-3-1-2-13-39-32/h7,11,17,19-22,27-28,32H,1-6,8-10,12-16,18H2/t21-,28+,32?/m0/s1
InChIKeyHGYOAZWDOZRXIJ-CDRCNVCYSA-N
XLogP5.03
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.75
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
CID 157125240
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 59570882
5-(3-chloro-4-methylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
CID 59331465
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
CID 89023383
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide
CID 59570996
(2R)-N-(5-chloropyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834579
(3R)-4-cyclopentyl-1-[5-(2-diethoxyphosphorylethyl)pyrazin-2-yl]-3-(4-methylsulfonylphenyl)butan-2-one
CID 58265893
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
tert-butyl 4-[1-(oxan-4-yl)-6-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]-3,6-dioxohexan-2-yl]benzoate
CID 59331421
(2R)-N-(5-cyanopyrazin-2-yl)-2-(3-cyclopropyl-4-cyclopropylsulfanylphenyl)-3-[(1R)-3-oxocyclopentyl]propanamide
CID 143834554
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
2-(3-chloro-4-methylsulfonylphenyl)-3-cyclopentyl-N-[5-(1,3-dioxolan-2-ylmethyl)pyrazin-2-yl]propanamide
CID 67482684

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one?
The IUPAC name of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one (CID 158476146) is (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one.
What is the SMILES notation for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one?
The canonical SMILES for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one is O=C1CC[C@H](C[C@@H](C(=O)Cc2cnc(CCOC3CCCCO3)cn2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)C1.
What is the InChIKey of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one?
The InChIKey is HGYOAZWDOZRXIJ-CDRCNVCYSA-N. The full InChI is InChI=1S/C32H40N2O6S/c35-26-8-4-21(15-26)16-28(23-7-11-31(29(17-23)22-5-6-22)41(37,38)27-9-10-27)30(36)18-25-20-33-24(19-34-25)12-14-40-32-3-1-2-13-39-32/h7,11,17,19-22,27-28,32H,1-6,8-10,12-16,18H2/t21-,28+,32?/m0/s1.
What are the key properties of (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one?
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one has a molecular weight of 580.75 g/mol, XLogP of 5.03, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one is sourced from PubChem (CID 158476146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).