(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C24H25N5O5 — CID 130365685

IUPAC(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](CNC(=O)c1ncc(C(=O)NC(C)(C)c2ccc(-c3cccnc3)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H25N5O5/c1-14(23(33)34)11-27-22(32)19-26-13-18(20(30)28-19)21(31)29-24(2,3)17-8-6-15(7-9-17)16-5-4-10-25-12-16/h4-10,12-14H,11H2,1-3H3,(H,27,32)(H,29,31)(H,33,34)(H,26,28,30)/t14-/m1/s1
InChIKeyVQYDNOXQJJGTHN-CQSZACIVSA-N
MW463.49 g/mol
LogP1.95
Rot. Bonds8

About (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid

(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 130365685) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID130365685
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESC[C@H](CNC(=O)c1ncc(C(=O)NC(C)(C)c2ccc(-c3cccnc3)cc2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C24H25N5O5/c1-14(23(33)34)11-27-22(32)19-26-13-18(20(30)28-19)21(31)29-24(2,3)17-8-6-15(7-9-17)16-5-4-10-25-12-16/h4-10,12-14H,11H2,1-3H3,(H,27,32)(H,29,31)(H,33,34)(H,26,28,30)/t14-/m1/s1
InChIKeyVQYDNOXQJJGTHN-CQSZACIVSA-N
XLogP1.95
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]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 (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 130365685) is (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid is C[C@H](CNC(=O)c1ncc(C(=O)NC(C)(C)c2ccc(-c3cccnc3)cc2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is VQYDNOXQJJGTHN-CQSZACIVSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-14(23(33)34)11-27-22(32)19-26-13-18(20(30)28-19)21(31)29-24(2,3)17-8-6-15(7-9-17)16-5-4-10-25-12-16/h4-10,12-14H,11H2,1-3H3,(H,27,32)(H,29,31)(H,33,34)(H,26,28,30)/t14-/m1/s1.
What are the key properties of (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
(2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 463.49 g/mol, XLogP of 1.95, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-3-[[6-oxo-5-[2-(4-pyridin-3-ylphenyl)propan-2-ylcarbamoyl]-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 130365685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).