3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid

C22H22N4O5 — CID 135365840

IUPAC3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3cccnc3)c2)c1O
InChIInChI=1S/C22H22N4O5/c1-13-12-26(2)21(30)19(20(13)29)25-22(31)24-17(10-18(27)28)15-6-3-5-14(9-15)16-7-4-8-23-11-16/h3-9,11-12,17,29H,10H2,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyRTPNLKLXKMLSJJ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.80
Rot. Bonds6

About 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid

3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid (PubChem CID 135365840) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
PubChem CID135365840
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid
SMILESCc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3cccnc3)c2)c1O
InChIInChI=1S/C22H22N4O5/c1-13-12-26(2)21(30)19(20(13)29)25-22(31)24-17(10-18(27)28)15-6-3-5-14(9-15)16-7-4-8-23-11-16/h3-9,11-12,17,29H,10H2,1-2H3,(H,27,28)(H2,24,25,31)
InChIKeyRTPNLKLXKMLSJJ-UHFFFAOYSA-N
XLogP2.80
TPSA133.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)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 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid?
The IUPAC name of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid (CID 135365840) is 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid.
What is the SMILES notation for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid?
The canonical SMILES for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid is Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2cccc(-c3cccnc3)c2)c1O.
What is the InChIKey of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid?
The InChIKey is RTPNLKLXKMLSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-13-12-26(2)21(30)19(20(13)29)25-22(31)24-17(10-18(27)28)15-6-3-5-14(9-15)16-7-4-8-23-11-16/h3-9,11-12,17,29H,10H2,1-2H3,(H,27,28)(H2,24,25,31).
What are the key properties of 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid?
3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid has a molecular weight of 422.44 g/mol, XLogP of 2.80, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-1,5-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-(3-pyridin-3-ylphenyl)propanoic acid is sourced from PubChem (CID 135365840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).