3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

C29H27N3O4 — CID 23647521

IUPAC3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccccc3CCC(=O)O)c2=O)cc1
InChIInChI=1S/C29H27N3O4/c1-20-7-2-5-11-26(20)31-29(36)30-24-15-12-22(13-16-24)25-10-6-18-32(28(25)35)19-23-9-4-3-8-21(23)14-17-27(33)34/h2-13,15-16,18H,14,17,19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyWQAYHUCTNDIWGZ-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.53
Rot. Bonds8

About 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid

3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (PubChem CID 23647521) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
PubChem CID23647521
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccccc3CCC(=O)O)c2=O)cc1
InChIInChI=1S/C29H27N3O4/c1-20-7-2-5-11-26(20)31-29(36)30-24-15-12-22(13-16-24)25-10-6-18-32(28(25)35)19-23-9-4-3-8-21(23)14-17-27(33)34/h2-13,15-16,18H,14,17,19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyWQAYHUCTNDIWGZ-UHFFFAOYSA-N
XLogP5.53
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10458468
(3R)-3-(4-{[3-(2-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647506
(3R)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647670
(3R)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647674
(3R)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647675
3-(4-{2-Oxo-3-[4-(3-o-tolyl-ureido)phenyl]-2H-pyridin-1-ylmethyl}phenyl)-propionic acid
CID 9848051
4-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}benzoic acid
CID 9981351
3-(3-{[3-(4-{[(2-Methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 9982665
(3S)-3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 10255237
(3S)-3-(4-{[3-(3-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647507
(3S)-3-(4-{[3-(3-methyl-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647511
(3S)-3-(4-{[3-(2-chloro-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647512

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid (CID 23647521) is 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccccc3CCC(=O)O)c2=O)cc1.
What is the InChIKey of 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
The InChIKey is WQAYHUCTNDIWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-20-7-2-5-11-26(20)31-29(36)30-24-15-12-22(13-16-24)25-10-6-18-32(28(25)35)19-23-9-4-3-8-21(23)14-17-27(33)34/h2-13,15-16,18H,14,17,19H2,1H3,(H,33,34)(H2,30,31,36).
What are the key properties of 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid?
3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid has a molecular weight of 481.55 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 23647521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).