(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide

C18H26N2O5S — CID 154988413

IUPAC(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O5S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)18(23)20(17(13)22)14(5-2)16(19)21/h7-10,13-15,17,22H,4-6H2,1-3H3,(H2,19,21)/t13-,14+,15?,17?/m1/s1
InChIKeyQGTDXNZXCRNSTQ-JFBXJRRNSA-N
MW382.48 g/mol
LogP0.98
Rot. Bonds7

About (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide

(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide (PubChem CID 154988413) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
PubChem CID154988413
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide
SMILESCCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H26N2O5S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)18(23)20(17(13)22)14(5-2)16(19)21/h7-10,13-15,17,22H,4-6H2,1-3H3,(H2,19,21)/t13-,14+,15?,17?/m1/s1
InChIKeyQGTDXNZXCRNSTQ-JFBXJRRNSA-N
XLogP0.98
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The IUPAC name of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide (CID 154988413) is (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The canonical SMILES for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide is CCC[C@H]1C(O)N([C@@H](CC)C(N)=O)C(=O)C1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
The InChIKey is QGTDXNZXCRNSTQ-JFBXJRRNSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-4-6-13-15(26(24,25)12-9-7-11(3)8-10-12)18(23)20(17(13)22)14(5-2)16(19)21/h7-10,13-15,17,22H,4-6H2,1-3H3,(H2,19,21)/t13-,14+,15?,17?/m1/s1.
What are the key properties of (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide?
(2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide has a molecular weight of 382.48 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3S)-2-hydroxy-4-(4-methylphenyl)sulfonyl-5-oxo-3-propylpyrrolidin-1-yl]butanamide is sourced from PubChem (CID 154988413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).