5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid

C31H26N2O6 — CID 131976762

IUPAC5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(C)c4)c(C(=O)O)c3)cc2C(=O)O)c1
InChIInChI=1S/C31H26N2O6/c1-18-5-3-7-22(13-18)28(34)32-26-11-9-20(16-24(26)30(36)37)15-21-10-12-27(25(17-21)31(38)39)33-29(35)23-8-4-6-19(2)14-23/h3-14,16-17H,15H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyQLNQJZGVFTXVFB-UHFFFAOYSA-N
MW522.56 g/mol
LogP5.80
Rot. Bonds8

About 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid

5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid (PubChem CID 131976762) has the molecular formula C31H26N2O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
PubChem CID131976762
Molecular FormulaC31H26N2O6
Molecular Weight522.56 g/mol
Exact Mass522.18
IUPAC Name5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
SMILESCc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(C)c4)c(C(=O)O)c3)cc2C(=O)O)c1
InChIInChI=1S/C31H26N2O6/c1-18-5-3-7-22(13-18)28(34)32-26-11-9-20(16-24(26)30(36)37)15-21-10-12-27(25(17-21)31(38)39)33-29(35)23-8-4-6-19(2)14-23/h3-14,16-17H,15H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyQLNQJZGVFTXVFB-UHFFFAOYSA-N
XLogP5.80
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.56
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
2-[(3-hydroxybenzoyl)amino]-5-methylbenzoic acid
CID 24700759
3-[(3-methylbenzoyl)amino]phthalic acid
CID 17172174
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
N-(2-bromo-4-ethylphenyl)-3-methylbenzamide
CID 53268245
5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
CID 142938275
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
2-[(3-acetyloxybenzoyl)amino]-5-methylbenzoic acid
CID 142866220
2-[(3,5-dimethylbenzoyl)amino]benzoic acid
CID 16771715
2-[(3,5-dihydroxybenzoyl)amino]-5-methylbenzoic acid
CID 107702371
N-[2-(chloromethyl)phenyl]-3-methylbenzamide
CID 113271945

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid (CID 131976762) is 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid is Cc1cccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4cccc(C)c4)c(C(=O)O)c3)cc2C(=O)O)c1.
What is the InChIKey of 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid?
The InChIKey is QLNQJZGVFTXVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O6/c1-18-5-3-7-22(13-18)28(34)32-26-11-9-20(16-24(26)30(36)37)15-21-10-12-27(25(17-21)31(38)39)33-29(35)23-8-4-6-19(2)14-23/h3-14,16-17H,15H2,1-2H3,(H,32,34)(H,33,35)(H,36,37)(H,38,39).
What are the key properties of 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid?
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid has a molecular weight of 522.56 g/mol, XLogP of 5.80, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 131976762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).