(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

C29H39N3O4 — CID 146182819

IUPAC(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N2CC(C)(C)CCC2=O)c1
InChIInChI=1S/C29H39N3O4/c1-18(2)12-24(32-17-29(5,6)11-10-25(32)33)28(36)31-23(14-26(34)35)21-13-22(16-30-15-21)27-19(3)8-7-9-20(27)4/h7-9,13,15-16,18,23-24H,10-12,14,17H2,1-6H3,(H,31,36)(H,34,35)/t23-,24+/m0/s1
InChIKeyXTDCJYFABRLKOT-BJKOFHAPSA-N
MW493.65 g/mol
LogP5.06
Rot. Bonds9

About (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid

(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (PubChem CID 146182819) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
PubChem CID146182819
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Name(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N2CC(C)(C)CCC2=O)c1
InChIInChI=1S/C29H39N3O4/c1-18(2)12-24(32-17-29(5,6)11-10-25(32)33)28(36)31-23(14-26(34)35)21-13-22(16-30-15-21)27-19(3)8-7-9-20(27)4/h7-9,13,15-16,18,23-24H,10-12,14,17H2,1-6H3,(H,31,36)(H,34,35)/t23-,24+/m0/s1
InChIKeyXTDCJYFABRLKOT-BJKOFHAPSA-N
XLogP5.06
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid (CID 146182819) is (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is Cc1cccc(C)c1-c1cncc([C@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)N2CC(C)(C)CCC2=O)c1.
What is the InChIKey of (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
The InChIKey is XTDCJYFABRLKOT-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-18(2)12-24(32-17-29(5,6)11-10-25(32)33)28(36)31-23(14-26(34)35)21-13-22(16-30-15-21)27-19(3)8-7-9-20(27)4/h7-9,13,15-16,18,23-24H,10-12,14,17H2,1-6H3,(H,31,36)(H,34,35)/t23-,24+/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid?
(3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid has a molecular weight of 493.65 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid is sourced from PubChem (CID 146182819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).