(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide

C21H27N3O4S — CID 54582449

IUPAC(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIInChI=1S/C21H27N3O4S/c1-14(2)29(27,28)17-9-10-24(20(25)12-17)18(11-16-5-4-6-16)21(26)23-19-8-7-15(3)13-22-19/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyVXGBSWYLBGFQHU-SFHVURJKSA-N
MW417.53 g/mol
LogP3.10
Rot. Bonds7

About (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide

(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide (PubChem CID 54582449) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide.

Molecular Properties

Compound Name(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
PubChem CID54582449
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](CC2CCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1
InChIInChI=1S/C21H27N3O4S/c1-14(2)29(27,28)17-9-10-24(20(25)12-17)18(11-16-5-4-6-16)21(26)23-19-8-7-15(3)13-22-19/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,22,23,26)/t18-/m0/s1
InChIKeyVXGBSWYLBGFQHU-SFHVURJKSA-N
XLogP3.10
TPSA98.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The IUPAC name of (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide (CID 54582449) is (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide.
What is the SMILES notation for (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The canonical SMILES for (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide is Cc1ccc(NC(=O)[C@H](CC2CCC2)n2ccc(S(=O)(=O)C(C)C)cc2=O)nc1.
What is the InChIKey of (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
The InChIKey is VXGBSWYLBGFQHU-SFHVURJKSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(2)29(27,28)17-9-10-24(20(25)12-17)18(11-16-5-4-6-16)21(26)23-19-8-7-15(3)13-22-19/h7-10,12-14,16,18H,4-6,11H2,1-3H3,(H,22,23,26)/t18-/m0/s1.
What are the key properties of (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide?
(2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide has a molecular weight of 417.53 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-cyclobutyl-N-(5-methyl-2-pyridinyl)-2-(2-oxo-4-propan-2-ylsulfonyl-1-pyridinyl)propanamide is sourced from PubChem (CID 54582449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).