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

C28H29N3O4 — CID 146189387

IUPAC(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)ccc1C#N
InChIInChI=1S/C28H29N3O4/c1-18(2)14-25(31-13-7-6-10-26(31)32)28(35)30-24(16-27(33)34)20-11-12-21(17-29)23(15-20)22-9-5-4-8-19(22)3/h4-13,15,18,24-25H,14,16H2,1-3H3,(H,30,35)(H,33,34)/t24-,25?/m0/s1
InChIKeyZREKWEKTFSVIME-SKCDSABHSA-N
MW471.56 g/mol
LogP4.61
Rot. Bonds9

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

(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (PubChem CID 146189387) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
PubChem CID146189387
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid
SMILESCc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)ccc1C#N
InChIInChI=1S/C28H29N3O4/c1-18(2)14-25(31-13-7-6-10-26(31)32)28(35)30-24(16-27(33)34)20-11-12-21(17-29)23(15-20)22-9-5-4-8-19(22)3/h4-13,15,18,24-25H,14,16H2,1-3H3,(H,30,35)(H,33,34)/t24-,25?/m0/s1
InChIKeyZREKWEKTFSVIME-SKCDSABHSA-N
XLogP4.61
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid (CID 146189387) is (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is Cc1ccccc1-c1cc([C@H](CC(=O)O)NC(=O)C(CC(C)C)n2ccccc2=O)ccc1C#N.
What is the InChIKey of (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
The InChIKey is ZREKWEKTFSVIME-SKCDSABHSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-18(2)14-25(31-13-7-6-10-26(31)32)28(35)30-24(16-27(33)34)20-11-12-21(17-29)23(15-20)22-9-5-4-8-19(22)3/h4-13,15,18,24-25H,14,16H2,1-3H3,(H,30,35)(H,33,34)/t24-,25?/m0/s1.
What are the key properties of (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid?
(3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid has a molecular weight of 471.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-cyano-3-(2-methylphenyl)phenyl]-3-[[4-methyl-2-(2-oxo-1-pyridinyl)pentanoyl]amino]propanoic acid is sourced from PubChem (CID 146189387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).