2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid

C29H22N2O6 — CID 2261273

IUPAC2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C29H22N2O6/c32-26(20-7-3-1-4-8-20)30-24-13-11-18(16-22(24)28(34)35)15-19-12-14-25(23(17-19)29(36)37)31-27(33)21-9-5-2-6-10-21/h1-14,16-17H,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyNFPOMEJEFHTCQD-UHFFFAOYSA-N
MW494.50 g/mol
LogP5.18
Rot. Bonds8

About 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid

2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid (PubChem CID 2261273) has the molecular formula C29H22N2O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
PubChem CID2261273
Molecular FormulaC29H22N2O6
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Name2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C29H22N2O6/c32-26(20-7-3-1-4-8-20)30-24-13-11-18(16-22(24)28(34)35)15-19-12-14-25(23(17-19)29(36)37)31-27(33)21-9-5-2-6-10-21/h1-14,16-17H,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37)
InChIKeyNFPOMEJEFHTCQD-UHFFFAOYSA-N
XLogP5.18
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
CID 3118187
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
CID 142938275
5-[[3-formyl-4-[(4-nitrobenzoyl)amino]phenyl]methyl]-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 89242162
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846
2-benzamido-4-(phenoxymethyl)benzoic acid
CID 69330554
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
CID 4689214
5-[[3-formyl-4-[(2-phenoxyacetyl)amino]phenyl]methyl]-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 89242167
5-ethyl-2-(1H-pyrrole-2-carbonylamino)benzoic acid
CID 110461098
2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
N-[3-benzoyl-4-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzamide
CID 10297535

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid?
The IUPAC name of 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid (CID 2261273) is 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid.
What is the SMILES notation for 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid?
The canonical SMILES for 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid is O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid?
The InChIKey is NFPOMEJEFHTCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O6/c32-26(20-7-3-1-4-8-20)30-24-13-11-18(16-22(24)28(34)35)15-19-12-14-25(23(17-19)29(36)37)31-27(33)21-9-5-2-6-10-21/h1-14,16-17H,15H2,(H,30,32)(H,31,33)(H,34,35)(H,36,37).
What are the key properties of 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid?
2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid has a molecular weight of 494.50 g/mol, XLogP of 5.18, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid is sourced from PubChem (CID 2261273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).