3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid

C27H39N3O5 — CID 23934130

IUPAC3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C27H39N3O5/c1-18-10-12-20(13-11-18)26(35)30-15-14-29(22(31)17-27(2,3)4)25(30)24(34)28-21(16-23(32)33)19-8-6-5-7-9-19/h10-13,19,21,25H,5-9,14-17H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyCMYXWXUYPHPDDS-UHFFFAOYSA-N
MW485.63 g/mol
LogP3.58
Rot. Bonds7

About 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid

3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23934130) has the molecular formula C27H39N3O5 and a molecular weight of 485.63 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23934130
Molecular FormulaC27H39N3O5
Molecular Weight485.63 g/mol
Exact Mass485.29
IUPAC Name3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1
InChIInChI=1S/C27H39N3O5/c1-18-10-12-20(13-11-18)26(35)30-15-14-29(22(31)17-27(2,3)4)25(30)24(34)28-21(16-23(32)33)19-8-6-5-7-9-19/h10-13,19,21,25H,5-9,14-17H2,1-4H3,(H,28,34)(H,32,33)
InChIKeyCMYXWXUYPHPDDS-UHFFFAOYSA-N
XLogP3.58
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid (CID 23934130) is 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(C(=O)N2CCN(C(=O)CC(C)(C)C)C2C(=O)NC(CC(=O)O)C2CCCCC2)cc1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is CMYXWXUYPHPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5/c1-18-10-12-20(13-11-18)26(35)30-15-14-29(22(31)17-27(2,3)4)25(30)24(34)28-21(16-23(32)33)19-8-6-5-7-9-19/h10-13,19,21,25H,5-9,14-17H2,1-4H3,(H,28,34)(H,32,33).
What are the key properties of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 485.63 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-(4-methylbenzoyl)imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23934130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).