2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid

C27H28N2O4 — CID 143314043

IUPAC2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
SMILESCCCC(CC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28N2O4/c1-3-4-22(26(31)32)17-25(30)21-9-7-19(8-10-21)20-11-15-24(16-12-20)29-27(33)28-23-13-5-18(2)6-14-23/h5-16,22H,3-4,17H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyUJFMKAFYCAMNEK-UHFFFAOYSA-N
MW444.53 g/mol
LogP6.38
Rot. Bonds9

About 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid

2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid (PubChem CID 143314043) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
PubChem CID143314043
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
SMILESCCCC(CC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28N2O4/c1-3-4-22(26(31)32)17-25(30)21-9-7-19(8-10-21)20-11-15-24(16-12-20)29-27(33)28-23-13-5-18(2)6-14-23/h5-16,22H,3-4,17H2,1-2H3,(H,31,32)(H2,28,29,33)
InChIKeyUJFMKAFYCAMNEK-UHFFFAOYSA-N
XLogP6.38
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid with MolForge

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Related Compounds

4-[(3S)-3-carboxyhexanoyl]benzoic acid
CID 125465911
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
4-[4-[4-(2-methylpropanoylamino)phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314276
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
4-[4-[2-[(3,4-dimethylphenyl)carbamoylamino]pyrimidin-5-yl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314151
4-[4-[4-[(3,4-difluorophenyl)carbamoylamino]-2-methylphenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314384
1-hexan-3-yl-3-(4-methylphenyl)urea
CID 134360432
4-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874435
2-[3-(4-methylanilino)-3-oxopropyl]hexanoic acid
CID 45126619
2-(2-anilino-2-oxoethyl)-4-[4-(4-methoxyphenyl)phenyl]-4-oxobutanoic acid
CID 10295441
2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
CID 143314091

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?
The IUPAC name of 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid (CID 143314043) is 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?
The canonical SMILES for 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid is CCCC(CC(=O)c1ccc(-c2ccc(NC(=O)Nc3ccc(C)cc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?
The InChIKey is UJFMKAFYCAMNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-3-4-22(26(31)32)17-25(30)21-9-7-19(8-10-21)20-11-15-24(16-12-20)29-27(33)28-23-13-5-18(2)6-14-23/h5-16,22H,3-4,17H2,1-2H3,(H,31,32)(H2,28,29,33).
What are the key properties of 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid?
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid has a molecular weight of 444.53 g/mol, XLogP of 6.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 143314043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).