2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid

C25H31N3O4 — CID 69348202

IUPAC2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)Nc2c(C)cccc2C)c(C(=O)NC(C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C25H31N3O4/c1-15-12-13-20(26-25(32)28-21-16(2)8-7-9-17(21)3)19(14-15)23(29)27-22(24(30)31)18-10-5-4-6-11-18/h7-9,12-14,18,22H,4-6,10-11H2,1-3H3,(H,27,29)(H,30,31)(H2,26,28,32)
InChIKeyXDHTVEXMWLCKPC-UHFFFAOYSA-N
MW437.54 g/mol
LogP5.02
Rot. Bonds6

About 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid

2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid (PubChem CID 69348202) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
PubChem CID69348202
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid
SMILESCc1ccc(NC(=O)Nc2c(C)cccc2C)c(C(=O)NC(C(=O)O)C2CCCCC2)c1
InChIInChI=1S/C25H31N3O4/c1-15-12-13-20(26-25(32)28-21-16(2)8-7-9-17(21)3)19(14-15)23(29)27-22(24(30)31)18-10-5-4-6-11-18/h7-9,12-14,18,22H,4-6,10-11H2,1-3H3,(H,27,29)(H,30,31)(H2,26,28,32)
InChIKeyXDHTVEXMWLCKPC-UHFFFAOYSA-N
XLogP5.02
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.54
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid (CID 69348202) is 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid is Cc1ccc(NC(=O)Nc2c(C)cccc2C)c(C(=O)NC(C(=O)O)C2CCCCC2)c1.
What is the InChIKey of 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid?
The InChIKey is XDHTVEXMWLCKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-15-12-13-20(26-25(32)28-21-16(2)8-7-9-17(21)3)19(14-15)23(29)27-22(24(30)31)18-10-5-4-6-11-18/h7-9,12-14,18,22H,4-6,10-11H2,1-3H3,(H,27,29)(H,30,31)(H2,26,28,32).
What are the key properties of 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid?
2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid has a molecular weight of 437.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[[2-[(2,6-dimethylphenyl)carbamoylamino]-5-methylbenzoyl]amino]acetic acid is sourced from PubChem (CID 69348202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).