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

C28H32FN3O4 — CID 146186675

IUPAC(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1
InChIInChI=1S/C28H32FN3O4/c1-16(2)8-24(32-7-6-17(3)9-25(32)33)28(36)31-23(13-26(34)35)20-12-21(15-30-14-20)27-18(4)10-22(29)11-19(27)5/h6-7,9-12,14-16,23-24H,8,13H2,1-5H3,(H,31,36)(H,34,35)/t23-,24-/m0/s1
InChIKeyJXBXPIRHVDQQQO-ZEQRLZLVSA-N
MW493.58 g/mol
LogP4.89
Rot. Bonds9

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

(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146186675) has the molecular formula C28H32FN3O4 and a molecular weight of 493.58 g/mol. Its IUPAC name is (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146186675
Molecular FormulaC28H32FN3O4
Molecular Weight493.58 g/mol
Exact Mass493.24
IUPAC Name(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1
InChIInChI=1S/C28H32FN3O4/c1-16(2)8-24(32-7-6-17(3)9-25(32)33)28(36)31-23(13-26(34)35)20-12-21(15-30-14-20)27-18(4)10-22(29)11-19(27)5/h6-7,9-12,14-16,23-24H,8,13H2,1-5H3,(H,31,36)(H,34,35)/t23-,24-/m0/s1
InChIKeyJXBXPIRHVDQQQO-ZEQRLZLVSA-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-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146186675) is (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccn([C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)c2cncc(-c3c(C)cc(F)cc3C)c2)c(=O)c1.
What is the InChIKey of (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is JXBXPIRHVDQQQO-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H32FN3O4/c1-16(2)8-24(32-7-6-17(3)9-25(32)33)28(36)31-23(13-26(34)35)20-12-21(15-30-14-20)27-18(4)10-22(29)11-19(27)5/h6-7,9-12,14-16,23-24H,8,13H2,1-5H3,(H,31,36)(H,34,35)/t23-,24-/m0/s1.
What are the key properties of (3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[5-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]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-(4-fluoro-2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146186675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).