2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid

C24H28BrN3O4 — CID 69436392

IUPAC2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(Br)ccc1C(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C24H28BrN3O4/c1-15-7-6-8-16(2)21(15)27-23(32)26-19-13-17(25)9-10-18(19)22(31)28-24(14-20(29)30)11-4-3-5-12-24/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,28,31)(H,29,30)(H2,26,27,32)
InChIKeyBTVYVBJEVMFQOY-UHFFFAOYSA-N
MW502.41 g/mol
LogP5.62
Rot. Bonds6

About 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid

2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid (PubChem CID 69436392) has the molecular formula C24H28BrN3O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid
PubChem CID69436392
Molecular FormulaC24H28BrN3O4
Molecular Weight502.41 g/mol
Exact Mass501.13
IUPAC Name2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid
SMILESCc1cccc(C)c1NC(=O)Nc1cc(Br)ccc1C(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C24H28BrN3O4/c1-15-7-6-8-16(2)21(15)27-23(32)26-19-13-17(25)9-10-18(19)22(31)28-24(14-20(29)30)11-4-3-5-12-24/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,28,31)(H,29,30)(H2,26,27,32)
InChIKeyBTVYVBJEVMFQOY-UHFFFAOYSA-N
XLogP5.62
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-bromo-2-chlorobenzoyl)amino]cyclobutyl]acetic acid
CID 79849405
2-[1-[(2,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114368164
2-[1-[(2-fluoro-3-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 81480559
2-[1-[(4-bromo-2-fluorophenyl)carbamoylamino]cyclobutyl]acetic acid
CID 79845281
(2S)-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-4-phenylbenzoyl]amino]-2-(1-methylcyclohexyl)acetic acid
CID 69434491
2-[1-[(2,4-dimethylphenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64699643
2-[1-[(3-hydroxy-2-methylbenzoyl)amino]cyclobutyl]acetic acid
CID 82826485
2-[1-[(4-bromophenyl)carbamoylamino]cyclopentyl]acetic acid
CID 64702006
2,4-dibromo-N-[1-(hydroxymethyl)cyclopentyl]benzamide
CID 113356722
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
2-[1-[(2-hydroxy-5-methylbenzoyl)amino]cyclopentyl]acetic acid
CID 64672001
2-[1-[(2-methylfuran-3-carbonyl)amino]cyclohexyl]acetic acid
CID 64671935

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid (CID 69436392) is 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid is Cc1cccc(C)c1NC(=O)Nc1cc(Br)ccc1C(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid?
The InChIKey is BTVYVBJEVMFQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrN3O4/c1-15-7-6-8-16(2)21(15)27-23(32)26-19-13-17(25)9-10-18(19)22(31)28-24(14-20(29)30)11-4-3-5-12-24/h6-10,13H,3-5,11-12,14H2,1-2H3,(H,28,31)(H,29,30)(H2,26,27,32).
What are the key properties of 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid?
2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid has a molecular weight of 502.41 g/mol, XLogP of 5.62, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-bromo-2-[(2,6-dimethylphenyl)carbamoylamino]benzoyl]amino]cyclohexyl]acetic acid is sourced from PubChem (CID 69436392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).