methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate

C29H31N3O4 — CID 139579842

IUPACmethyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(C)C)n1ccccc1=O)c1ccc(C#N)c(-c2ccccc2C)c1
InChIInChI=1S/C29H31N3O4/c1-19(2)15-26(32-14-8-7-11-27(32)33)29(35)31-25(17-28(34)36-4)21-12-13-22(18-30)24(16-21)23-10-6-5-9-20(23)3/h5-14,16,19,25-26H,15,17H2,1-4H3,(H,31,35)
InChIKeyHYTALZBJBLCCTJ-UHFFFAOYSA-N
MW485.58 g/mol
LogP4.70
Rot. Bonds9

About methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate

methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate (PubChem CID 139579842) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
PubChem CID139579842
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Namemethyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(C)C)n1ccccc1=O)c1ccc(C#N)c(-c2ccccc2C)c1
InChIInChI=1S/C29H31N3O4/c1-19(2)15-26(32-14-8-7-11-27(32)33)29(35)31-25(17-28(34)36-4)21-12-13-22(18-30)24(16-21)23-10-6-5-9-20(23)3/h5-14,16,19,25-26H,15,17H2,1-4H3,(H,31,35)
InChIKeyHYTALZBJBLCCTJ-UHFFFAOYSA-N
XLogP4.70
TPSA101.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The IUPAC name of methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate (CID 139579842) is methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate is COC(=O)CC(NC(=O)C(CC(C)C)n1ccccc1=O)c1ccc(C#N)c(-c2ccccc2C)c1.
What is the InChIKey of methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
The InChIKey is HYTALZBJBLCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19(2)15-26(32-14-8-7-11-27(32)33)29(35)31-25(17-28(34)36-4)21-12-13-22(18-30)24(16-21)23-10-6-5-9-20(23)3/h5-14,16,19,25-26H,15,17H2,1-4H3,(H,31,35).
What are the key properties of methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate?
methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate has a molecular weight of 485.58 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoate is sourced from PubChem (CID 139579842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).