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

C29H34FN3O4 — CID 139579625

IUPACmethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(F)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H34FN3O4/c1-17(2)10-25(33-16-23(30)20(5)11-26(33)34)29(36)32-24(13-27(35)37-6)21-12-22(15-31-14-21)28-18(3)8-7-9-19(28)4/h7-9,11-12,14-17,24-25H,10,13H2,1-6H3,(H,32,36)/t24-,25?/m0/s1
InChIKeyGFBBVSCRKSPFQO-SKCDSABHSA-N
MW507.61 g/mol
LogP4.98
Rot. Bonds9

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

methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate (PubChem CID 139579625) has the molecular formula C29H34FN3O4 and a molecular weight of 507.61 g/mol. Its IUPAC name is methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
PubChem CID139579625
Molecular FormulaC29H34FN3O4
Molecular Weight507.61 g/mol
Exact Mass507.25
IUPAC Namemethyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate
SMILESCOC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(F)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H34FN3O4/c1-17(2)10-25(33-16-23(30)20(5)11-26(33)34)29(36)32-24(13-27(35)37-6)21-12-22(15-31-14-21)28-18(3)8-7-9-19(28)4/h7-9,11-12,14-17,24-25H,10,13H2,1-6H3,(H,32,36)/t24-,25?/m0/s1
InChIKeyGFBBVSCRKSPFQO-SKCDSABHSA-N
XLogP4.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate?
The IUPAC name of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate (CID 139579625) is methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate is COC(=O)C[C@H](NC(=O)C(CC(C)C)n1cc(F)c(C)cc1=O)c1cncc(-c2c(C)cccc2C)c1.
What is the InChIKey of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate?
The InChIKey is GFBBVSCRKSPFQO-SKCDSABHSA-N. The full InChI is InChI=1S/C29H34FN3O4/c1-17(2)10-25(33-16-23(30)20(5)11-26(33)34)29(36)32-24(13-27(35)37-6)21-12-22(15-31-14-21)28-18(3)8-7-9-19(28)4/h7-9,11-12,14-17,24-25H,10,13H2,1-6H3,(H,32,36)/t24-,25?/m0/s1.
What are the key properties of methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate?
methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate has a molecular weight of 507.61 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[2-(5-fluoro-4-methyl-2-oxo-1-pyridinyl)-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 139579625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).