(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid

C28H32FN3O4 — CID 139579762

IUPAC(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)cc1F
InChIInChI=1S/C28H32FN3O4/c1-16(2)9-24(32-15-22(29)19(5)10-25(32)33)28(36)31-23(12-26(34)35)20-11-21(14-30-13-20)27-17(3)7-6-8-18(27)4/h6-8,10-11,13-16,23-24H,9,12H2,1-5H3,(H,31,36)(H,34,35)/t23-,24?/m0/s1
InChIKeyASRWPHHDEKENFR-UXMRNZNESA-N
MW493.58 g/mol
LogP4.89
Rot. Bonds9

About (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid

(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid (PubChem CID 139579762) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid
PubChem CID139579762
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cc(=O)n(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)cc1F
InChIInChI=1S/C28H32FN3O4/c1-16(2)9-24(32-15-22(29)19(5)10-25(32)33)28(36)31-23(12-26(34)35)20-11-21(14-30-13-20)27-17(3)7-6-8-18(27)4/h6-8,10-11,13-16,23-24H,9,12H2,1-5H3,(H,31,36)(H,34,35)/t23-,24?/m0/s1
InChIKeyASRWPHHDEKENFR-UXMRNZNESA-N
XLogP4.89
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.58
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid (CID 139579762) is (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid is Cc1cc(=O)n(C(CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cccc3C)c2)cc1F.
What is the InChIKey of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is ASRWPHHDEKENFR-UXMRNZNESA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-16(2)9-24(32-15-22(29)19(5)10-25(32)33)28(36)31-23(12-26(34)35)20-11-21(14-30-13-20)27-17(3)7-6-8-18(27)4/h6-8,10-11,13-16,23-24H,9,12H2,1-5H3,(H,31,36)(H,34,35)/t23-,24?/m0/s1.
What are the key properties of (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid?
(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 493.58 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 139579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).