2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid

C61H58N6O13 — CID 89497805

IUPAC2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O.O=C(O)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1.O=C(O)c1ccccc1NC(=O)c1ccccc1NCc1ccccc1
InChIInChI=1S/C21H22N2O4.C21H18N2O3.C19H18N2O6/c24-19(14-8-2-1-3-9-14)22-17-12-6-4-10-15(17)20(25)23-18-13-7-5-11-16(18)21(26)27;24-20(23-19-13-7-5-11-17(19)21(25)26)16-10-4-6-12-18(16)22-14-15-8-2-1-3-9-15;22-16(10-5-11-17(23)24)20-14-8-3-1-6-12(14)18(25)21-15-9-4-2-7-13(15)19(26)27/h4-7,10-14H,1-3,8-9H2,(H,22,24)(H,23,25)(H,26,27);1-13,22H,14H2,(H,23,24)(H,25,26);1-4,6-9H,5,10-11H2,(H,20,22)(H,21,25)(H,23,24)(H,26,27)
InChIKeyOHRQTUBFGOAXNB-UHFFFAOYSA-N
MW1083.16 g/mol
LogP11.24
Rot. Bonds19

About 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid

2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid (PubChem CID 89497805) has the molecular formula C61H58N6O13 and a molecular weight of 1083.16 g/mol. Its IUPAC name is 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid
PubChem CID89497805
Molecular FormulaC61H58N6O13
Molecular Weight1083.16 g/mol
Exact Mass1082.41
IUPAC Name2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid
SMILESO=C(O)CCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O.O=C(O)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1.O=C(O)c1ccccc1NC(=O)c1ccccc1NCc1ccccc1
InChIInChI=1S/C21H22N2O4.C21H18N2O3.C19H18N2O6/c24-19(14-8-2-1-3-9-14)22-17-12-6-4-10-15(17)20(25)23-18-13-7-5-11-16(18)21(26)27;24-20(23-19-13-7-5-11-17(19)21(25)26)16-10-4-6-12-18(16)22-14-15-8-2-1-3-9-15;22-16(10-5-11-17(23)24)20-14-8-3-1-6-12(14)18(25)21-15-9-4-2-7-13(15)19(26)27/h4-7,10-14H,1-3,8-9H2,(H,22,24)(H,23,25)(H,26,27);1-13,22H,14H2,(H,23,24)(H,25,26);1-4,6-9H,5,10-11H2,(H,20,22)(H,21,25)(H,23,24)(H,26,27)
InChIKeyOHRQTUBFGOAXNB-UHFFFAOYSA-N
XLogP11.24
TPSA306.73 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.16
LogP ≤ 511.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Analyze 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid with MolForge

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Related Compounds

2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
5-[2-(cyclohexylcarbamoyl)anilino]-5-oxopentanoic acid
CID 4949663
5-oxo-5-[2-(piperidine-1-carbonyl)anilino]pentanoic acid
CID 727281
N-[2-(4-aminobutanoylamino)phenyl]cyclohexanecarboxamide
CID 39192948
2-[[2-[(2-phenylacetyl)amino]benzoyl]amino]benzoic acid
CID 54761803
2-(cyclobutanecarbonylamino)-N-phenylbenzamide
CID 17426180
2-(cyclohexanecarbonylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 1287138
N-(4-bromophenyl)-2-(cyclohexanecarbonylamino)benzamide
CID 90010681
2-[(2-cycloheptylacetyl)amino]benzoic acid
CID 114457097
N-(2-carbamothioylphenyl)cyclopentanecarboxamide
CID 24703566
N-benzyl-4-(cyclohexanecarbonylamino)-1H-pyrazole-5-carboxamide
CID 69380102
N-(2-aminoethyl)-2-(cyclohexanecarbonylamino)benzamide;hydrochloride
CID 120604417

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid (CID 89497805) is 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid is O=C(O)CCCC(=O)Nc1ccccc1C(=O)Nc1ccccc1C(=O)O.O=C(O)c1ccccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1.O=C(O)c1ccccc1NC(=O)c1ccccc1NCc1ccccc1.
What is the InChIKey of 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid?
The InChIKey is OHRQTUBFGOAXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4.C21H18N2O3.C19H18N2O6/c24-19(14-8-2-1-3-9-14)22-17-12-6-4-10-15(17)20(25)23-18-13-7-5-11-16(18)21(26)27;24-20(23-19-13-7-5-11-17(19)21(25)26)16-10-4-6-12-18(16)22-14-15-8-2-1-3-9-15;22-16(10-5-11-17(23)24)20-14-8-3-1-6-12(14)18(25)21-15-9-4-2-7-13(15)19(26)27/h4-7,10-14H,1-3,8-9H2,(H,22,24)(H,23,25)(H,26,27);1-13,22H,14H2,(H,23,24)(H,25,26);1-4,6-9H,5,10-11H2,(H,20,22)(H,21,25)(H,23,24)(H,26,27).
What are the key properties of 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid?
2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid has a molecular weight of 1083.16 g/mol, XLogP of 11.24, 19 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylamino)benzoyl]amino]benzoic acid;2-[[2-(4-carboxybutanoylamino)benzoyl]amino]benzoic acid;2-[[2-(cyclohexanecarbonylamino)benzoyl]amino]benzoic acid is sourced from PubChem (CID 89497805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).