2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid

C31H29N3O4 — CID 143314091

IUPAC2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(Cc4ccccc4)C(=O)O)cc3)cn2)cc1C
InChIInChI=1S/C31H29N3O4/c1-20-8-14-27(16-21(20)2)33-31(38)34-29-15-13-25(19-32-29)23-9-11-24(12-10-23)28(35)18-26(30(36)37)17-22-6-4-3-5-7-22/h3-16,19,26H,17-18H2,1-2H3,(H,36,37)(H2,32,33,34,38)
InChIKeyVJGCSRGFXLBSEO-UHFFFAOYSA-N
MW507.59 g/mol
LogP6.53
Rot. Bonds9

About 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid

2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid (PubChem CID 143314091) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
PubChem CID143314091
Molecular FormulaC31H29N3O4
Molecular Weight507.59 g/mol
Exact Mass507.22
IUPAC Name2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(Cc4ccccc4)C(=O)O)cc3)cn2)cc1C
InChIInChI=1S/C31H29N3O4/c1-20-8-14-27(16-21(20)2)33-31(38)34-29-15-13-25(19-32-29)23-9-11-24(12-10-23)28(35)18-26(30(36)37)17-22-6-4-3-5-7-22/h3-16,19,26H,17-18H2,1-2H3,(H,36,37)(H2,32,33,34,38)
InChIKeyVJGCSRGFXLBSEO-UHFFFAOYSA-N
XLogP6.53
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzyl-4-oxo-4-[4-[6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]phenyl]butanoic acid
CID 70987733
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
4-[4-[6-[(4-ethylphenyl)carbamoylamino]-2-methyl-3-pyridinyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314394
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-3-phenylpropanoic acid
CID 943707
2-benzyl-4-[[5-(2-chlorophenyl)-2-pyridinyl]amino]-4-oxobutanoic acid
CID 141265929
2-[2-[4-[4-[(4-methylphenyl)carbamoylamino]phenyl]phenyl]-2-oxoethyl]pentanoic acid
CID 143314043
(2R)-4-[4-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]phenyl]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 143314456
1-(3,4-dimethylphenyl)-3-(5-phenyl-1,2-oxazol-3-yl)urea
CID 108812650
1-(3,4-dimethylphenyl)-3-(2-phenylethyl)urea
CID 6470547
3,4-dimethyl-N-[6-(2-phenylethylamino)-3-pyridinyl]benzamide
CID 113013026
(2S)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid;(2R)-2-benzyl-4-(4-methoxyphenyl)-4-oxobutanoic acid
CID 157441521

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid?
The IUPAC name of 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid (CID 143314091) is 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid?
The canonical SMILES for 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid is Cc1ccc(NC(=O)Nc2ccc(-c3ccc(C(=O)CC(Cc4ccccc4)C(=O)O)cc3)cn2)cc1C.
What is the InChIKey of 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid?
The InChIKey is VJGCSRGFXLBSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-20-8-14-27(16-21(20)2)33-31(38)34-29-15-13-25(19-32-29)23-9-11-24(12-10-23)28(35)18-26(30(36)37)17-22-6-4-3-5-7-22/h3-16,19,26H,17-18H2,1-2H3,(H,36,37)(H2,32,33,34,38).
What are the key properties of 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid?
2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid has a molecular weight of 507.59 g/mol, XLogP of 6.53, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-[6-[(3,4-dimethylphenyl)carbamoylamino]-3-pyridinyl]phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 143314091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).