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

C33H30N2O6 — CID 59271152

IUPAC5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)c(C(=O)O)c3)cc2C(=O)O)cc1C
InChIInChI=1S/C33H30N2O6/c1-18-5-9-24(13-20(18)3)30(36)34-28-11-7-22(16-26(28)32(38)39)15-23-8-12-29(27(17-23)33(40)41)35-31(37)25-10-6-19(2)21(4)14-25/h5-14,16-17H,15H2,1-4H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyWLJVOIDUOIMEGH-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.41
Rot. Bonds8

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

5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid (PubChem CID 59271152) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
PubChem CID59271152
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)c(C(=O)O)c3)cc2C(=O)O)cc1C
InChIInChI=1S/C33H30N2O6/c1-18-5-9-24(13-20(18)3)30(36)34-28-11-7-22(16-26(28)32(38)39)15-23-8-12-29(27(17-23)33(40)41)35-31(37)25-10-6-19(2)21(4)14-25/h5-14,16-17H,15H2,1-4H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41)
InChIKeyWLJVOIDUOIMEGH-UHFFFAOYSA-N
XLogP6.41
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid with MolForge

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Related Compounds

5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
2-[(3,4-dimethylbenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67342308
3-amino-4-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 63117351
2-[(3-fluoro-4-methylbenzoyl)amino]-5-hydroxybenzoic acid
CID 61405723
N-[4-(hydroxymethyl)phenyl]-3,4-dimethylbenzamide
CID 64793175
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
5-bromo-2-[(3-hydroxy-4-methylbenzoyl)amino]benzoic acid
CID 62048306
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
CID 4689214
5-methyl-2-[(3-methyl-4-octylbenzoyl)amino]benzoic acid
CID 170344781
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 89242162

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid (CID 59271152) is 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid is Cc1ccc(C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccc(C)c(C)c4)c(C(=O)O)c3)cc2C(=O)O)cc1C.
What is the InChIKey of 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid?
The InChIKey is WLJVOIDUOIMEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c1-18-5-9-24(13-20(18)3)30(36)34-28-11-7-22(16-26(28)32(38)39)15-23-8-12-29(27(17-23)33(40)41)35-31(37)25-10-6-19(2)21(4)14-25/h5-14,16-17H,15H2,1-4H3,(H,34,36)(H,35,37)(H,38,39)(H,40,41).
What are the key properties of 5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid?
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid has a molecular weight of 550.61 g/mol, XLogP of 6.41, 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-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid is sourced from PubChem (CID 59271152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).