2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate

C27H23N3O7-2 — CID 2305962

IUPAC2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(C(=O)Nc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C27H25N3O7/c1-27(2,3)26(37)28-17-13-15(22(31)29-20-10-6-4-8-18(20)24(33)34)12-16(14-17)23(32)30-21-11-7-5-9-19(21)25(35)36/h4-14H,1-3H3,(H,28,37)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-2
InChIKeyRGNDVOHTIMLBON-UHFFFAOYSA-L
MW501.50 g/mol
LogP1.90
Rot. Bonds7

About 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate

2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate (PubChem CID 2305962) has the molecular formula C27H23N3O7-2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
PubChem CID2305962
Molecular FormulaC27H23N3O7-2
Molecular Weight501.50 g/mol
Exact Mass501.15
IUPAC Name2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(C(=O)Nc2ccccc2C(=O)[O-])c1
InChIInChI=1S/C27H25N3O7/c1-27(2,3)26(37)28-17-13-15(22(31)29-20-10-6-4-8-18(20)24(33)34)12-16(14-17)23(32)30-21-11-7-5-9-19(21)25(35)36/h4-14H,1-3H3,(H,28,37)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-2
InChIKeyRGNDVOHTIMLBON-UHFFFAOYSA-L
XLogP1.90
TPSA167.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.50
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate
CID 4200241
zinc bis(2-benzamidobenzoate)
CID 67586546
2-[[3-(2-methylpropanoylamino)benzoyl]amino]benzoate
CID 6949581
2-[(3,5-dichloro-4-methoxybenzoyl)amino]benzoate
CID 7375111
3-(2,2-dimethylpropanoylamino)-N-naphthalen-1-ylbenzamide
CID 35186877
N-(3-acetylphenyl)-3,5-bis(2,2-dimethylpropanoylamino)benzamide
CID 17171661
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
3-(2,2-dimethylpropanoylamino)-N-(2-propan-2-ylphenyl)benzamide
CID 35207652
sodium 2-acetamidobenzoate
CID 23702638
N-[2-(hydrazinecarbonyl)phenyl]-2,2-dimethylpropanamide
CID 117063512
3-(2,2-dimethylpropanoylamino)-N-(2-ethoxyphenyl)benzamide
CID 35339665
methyl 2-(2,2-dimethylpropanoylamino)benzoate
CID 546733

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate?
The IUPAC name of 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate (CID 2305962) is 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate?
The canonical SMILES for 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate is CC(C)(C)C(=O)Nc1cc(C(=O)Nc2ccccc2C(=O)[O-])cc(C(=O)Nc2ccccc2C(=O)[O-])c1.
What is the InChIKey of 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate?
The InChIKey is RGNDVOHTIMLBON-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H25N3O7/c1-27(2,3)26(37)28-17-13-15(22(31)29-20-10-6-4-8-18(20)24(33)34)12-16(14-17)23(32)30-21-11-7-5-9-19(21)25(35)36/h4-14H,1-3H3,(H,28,37)(H,29,31)(H,30,32)(H,33,34)(H,35,36)/p-2.
What are the key properties of 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate?
2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate has a molecular weight of 501.50 g/mol, XLogP of 1.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-carboxylatophenyl)carbamoyl]-5-(2,2-dimethylpropanoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 2305962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).