(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione

C24H28N2O4 — CID 160717308

IUPAC(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione
SMILESCC(=O)C[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccccc2)nc1
InChIInChI=1S/C24H28N2O4/c1-16(12-17(2)27)24(30)26-15-20(28)13-22(26)23(29)11-9-18-8-10-21(25-14-18)19-6-4-3-5-7-19/h3-8,10,14,16,20,22,28H,9,11-13,15H2,1-2H3/t16-,20-,22+/m1/s1
InChIKeyRSQJTJBQILMKTN-CNDZOEFASA-N
MW408.50 g/mol
LogP2.83
Rot. Bonds8

About (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione

(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione (PubChem CID 160717308) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione.

Molecular Properties

Compound Name(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione
PubChem CID160717308
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione
SMILESCC(=O)C[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccccc2)nc1
InChIInChI=1S/C24H28N2O4/c1-16(12-17(2)27)24(30)26-15-20(28)13-22(26)23(29)11-9-18-8-10-21(25-14-18)19-6-4-3-5-7-19/h3-8,10,14,16,20,22,28H,9,11-13,15H2,1-2H3/t16-,20-,22+/m1/s1
InChIKeyRSQJTJBQILMKTN-CNDZOEFASA-N
XLogP2.83
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 158052429
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione
CID 159707617
(13S)-13-[(2R,4S)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidine-1-carbonyl]-14,14-dimethyl-11-oxopentadecanoic acid
CID 159670494
N-[(2R)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-1-oxo-3-sulfanylpropan-2-yl]-4-methylpentanamide
CID 157104709
(2S)-6-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]hexane-1,4-dione;(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;butanoic acid;(2S)-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]heptane-1,4-dione
CID 159707616
2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 167654418
(2S)-12-amino-2-tert-butyl-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]dodecane-1,4-dione
CID 160662947
(2S)-1-[(2S,4R)-2-[3-(4-cyclohexylphenyl)propanoyl]-4-hydroxypyrrolidin-1-yl]-2-(1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 167621905
2-(3-tert-butyl-1,2-oxazol-5-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]butan-1-one
CID 157186647
2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one;2-(4-tert-butylpyrazol-1-yl)-1-[4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 159845505
N-[(2S)-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-4-carboxamide
CID 157441477

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione?
The IUPAC name of (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione (CID 160717308) is (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione.
What is the SMILES notation for (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione?
The canonical SMILES for (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione is CC(=O)C[C@@H](C)C(=O)N1C[C@H](O)C[C@H]1C(=O)CCc1ccc(-c2ccccc2)nc1.
What is the InChIKey of (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione?
The InChIKey is RSQJTJBQILMKTN-CNDZOEFASA-N. The full InChI is InChI=1S/C24H28N2O4/c1-16(12-17(2)27)24(30)26-15-20(28)13-22(26)23(29)11-9-18-8-10-21(25-14-18)19-6-4-3-5-7-19/h3-8,10,14,16,20,22,28H,9,11-13,15H2,1-2H3/t16-,20-,22+/m1/s1.
What are the key properties of (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione?
(2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione has a molecular weight of 408.50 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4R)-4-hydroxy-2-[3-(6-phenyl-3-pyridinyl)propanoyl]pyrrolidin-1-yl]-2-methylpentane-1,4-dione is sourced from PubChem (CID 160717308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).