5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

C24H16N2O10 — CID 2305961

IUPAC5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C24H16N2O10/c27-19(25-17-7-13(21(29)30)5-14(8-17)22(31)32)11-2-1-3-12(4-11)20(28)26-18-9-15(23(33)34)6-16(10-18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyPKSVVIHEWLNKEP-UHFFFAOYSA-N
MW492.40 g/mol
LogP2.98
Rot. Bonds8

About 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid

5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid (PubChem CID 2305961) has the molecular formula C24H16N2O10 and a molecular weight of 492.40 g/mol. Its IUPAC name is 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
PubChem CID2305961
Molecular FormulaC24H16N2O10
Molecular Weight492.40 g/mol
Exact Mass492.08
IUPAC Name5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1
InChIInChI=1S/C24H16N2O10/c27-19(25-17-7-13(21(29)30)5-14(8-17)22(31)32)11-2-1-3-12(4-11)20(28)26-18-9-15(23(33)34)6-16(10-18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyPKSVVIHEWLNKEP-UHFFFAOYSA-N
XLogP2.98
TPSA207.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 52.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3'-Methylphthalanilic acid
CID 6821
3-Acetamidobenzoic acid
CID 48847
Kartogenin
CID 2826191
4-[(1-Naphthalenylamino)-oxomethyl]benzene-1,3-dicarboxylic acid
CID 307406
NS3763
CID 4359312
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264
3-(Phenylamino)benzoic acid
CID 12850341
3-(3-Carboxypropanamido)benzoic acid
CID 757562
2-[2-[[3-[3-(Aminomethyl)phenyl]phenyl]carbonylamino]phenyl]ethanoic acid
CID 90480064
Benzoic acid, 2,2'-[1,4-phenylenebis(carbonylimino)]bis-
CID 1069143
2-[3-[4-(3-Methylphenyl)phenyl]propanoylamino]benzoic acid
CID 11710202
5-[(2-Tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]benzene-1,3-dicarboxylic acid
CID 1043257

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid (CID 2305961) is 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(NC(=O)c2cccc(C(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)c2)cc(C(=O)O)c1.
What is the InChIKey of 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
The InChIKey is PKSVVIHEWLNKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N2O10/c27-19(25-17-7-13(21(29)30)5-14(8-17)22(31)32)11-2-1-3-12(4-11)20(28)26-18-9-15(23(33)34)6-16(10-18)24(35)36/h1-10H,(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid?
5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid has a molecular weight of 492.40 g/mol, XLogP of 2.98, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3,5-dicarboxyphenyl)carbamoyl]benzoyl]amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2305961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).