2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid

C29H27N3O4 — CID 10073936

IUPAC2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(CCc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-14-12-23(13-15-24)25-6-4-17-32(28(25)35)18-16-21-8-10-22(11-9-21)19-27(33)34/h2-15,17H,16,18-19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyOTISPZDERDBIMG-UHFFFAOYSA-N
MW481.55 g/mol
LogP5.34
Rot. Bonds8

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

2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid (PubChem CID 10073936) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
PubChem CID10073936
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(-c2cccn(CCc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIInChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-14-12-23(13-15-24)25-6-4-17-32(28(25)35)18-16-21-8-10-22(11-9-21)19-27(33)34/h2-15,17H,16,18-19H2,1H3,(H,33,34)(H2,30,31,36)
InChIKeyOTISPZDERDBIMG-UHFFFAOYSA-N
XLogP5.34
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 ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-amino-1-methylindazol-4-yl)phenyl]-3-(2-methylphenyl)urea
CID 11485553
2-[4-(phenylcarbamoylamino)phenyl]acetic acid
CID 564698
1-[4-(chloromethyl)phenyl]-3-(2-methylphenyl)urea
CID 22459222
2-[4-[(4-pyrrol-1-ylphenyl)carbamoylamino]phenyl]acetic acid
CID 108886748
2-[4-[(2-iodophenyl)carbamoylamino]phenyl]acetic acid
CID 61185205
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
sodium;hydride;3-[4-[[5-[4-[(2-methylphenyl)carbamoylamino]phenyl]-6-oxopyridazin-1-yl]methyl]phenyl]pentanoic acid
CID 173156568
1-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(4-methylphenyl)urea
CID 52947935
1-(4-tert-butylphenyl)-3-(2-methylphenyl)urea
CID 58646099
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
ethane;3-[1-methyl-7-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-2,5-dioxo-3H-1,4-benzodiazepin-4-yl]propanoic acid
CID 158048310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid (CID 10073936) is 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid is Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(CCc3ccc(CC(=O)O)cc3)c2=O)cc1.
What is the InChIKey of 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid?
The InChIKey is OTISPZDERDBIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4/c1-20-5-2-3-7-26(20)31-29(36)30-24-14-12-23(13-15-24)25-6-4-17-32(28(25)35)18-16-21-8-10-22(11-9-21)19-27(33)34/h2-15,17H,16,18-19H2,1H3,(H,33,34)(H2,30,31,36).
What are the key properties of 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid?
2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid has a molecular weight of 481.55 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridinyl]ethyl]phenyl]acetic acid is sourced from PubChem (CID 10073936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).