5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide

C28H33N3O5S — CID 157125240

IUPAC5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
SMILESCN(C)C(=O)c1cnc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C28H33N3O5S/c1-31(2)28(34)25-16-29-20(15-30-25)14-26(33)23(12-17-3-7-21(32)11-17)19-6-10-27(24(13-19)18-4-5-18)37(35,36)22-8-9-22/h6,10,13,15-18,22-23H,3-5,7-9,11-12,14H2,1-2H3/t17-,23+/m0/s1
InChIKeyAIKWFTZNDQCHKC-GAJHUEQPSA-N
MW523.66 g/mol
LogP3.65
Rot. Bonds10

About 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide

5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide (PubChem CID 157125240) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
PubChem CID157125240
Molecular FormulaC28H33N3O5S
Molecular Weight523.66 g/mol
Exact Mass523.21
IUPAC Name5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
SMILESCN(C)C(=O)c1cnc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C28H33N3O5S/c1-31(2)28(34)25-16-29-20(15-30-25)14-26(33)23(12-17-3-7-21(32)11-17)19-6-10-27(24(13-19)18-4-5-18)37(35,36)22-8-9-22/h6,10,13,15-18,22-23H,3-5,7-9,11-12,14H2,1-2H3/t17-,23+/m0/s1
InChIKeyAIKWFTZNDQCHKC-GAJHUEQPSA-N
XLogP3.65
TPSA114.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.66
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide?
The IUPAC name of 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide (CID 157125240) is 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide is CN(C)C(=O)c1cnc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1.
What is the InChIKey of 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide?
The InChIKey is AIKWFTZNDQCHKC-GAJHUEQPSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-31(2)28(34)25-16-29-20(15-30-25)14-26(33)23(12-17-3-7-21(32)11-17)19-6-10-27(24(13-19)18-4-5-18)37(35,36)22-8-9-22/h6,10,13,15-18,22-23H,3-5,7-9,11-12,14H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide?
5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide has a molecular weight of 523.66 g/mol, XLogP of 3.65, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 157125240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).