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

C26H37FN4O5 — CID 23934264

IUPAC3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C26H37FN4O5/c1-26(2,3)16-21(32)30-12-13-31(25(36)28-19-11-7-10-18(27)14-19)24(30)23(35)29-20(15-22(33)34)17-8-5-4-6-9-17/h7,10-11,14,17,20,24H,4-6,8-9,12-13,15-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34)
InChIKeyFPYVSQQJIBIFMZ-UHFFFAOYSA-N
MW504.60 g/mol
LogP3.80
Rot. Bonds7

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

3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23934264) has the molecular formula C26H37FN4O5 and a molecular weight of 504.60 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23934264
Molecular FormulaC26H37FN4O5
Molecular Weight504.60 g/mol
Exact Mass504.27
IUPAC Name3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid
SMILESCC(C)(C)CC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)C1CCCCC1
InChIInChI=1S/C26H37FN4O5/c1-26(2,3)16-21(32)30-12-13-31(25(36)28-19-11-7-10-18(27)14-19)24(30)23(35)29-20(15-22(33)34)17-8-5-4-6-9-17/h7,10-11,14,17,20,24H,4-6,8-9,12-13,15-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34)
InChIKeyFPYVSQQJIBIFMZ-UHFFFAOYSA-N
XLogP3.80
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.60
LogP ≤ 53.80
H-Bond Donors ≤ 53
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-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid (CID 23934264) is 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid is CC(C)(C)CC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is FPYVSQQJIBIFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN4O5/c1-26(2,3)16-21(32)30-12-13-31(25(36)28-19-11-7-10-18(27)14-19)24(30)23(35)29-20(15-22(33)34)17-8-5-4-6-9-17/h7,10-11,14,17,20,24H,4-6,8-9,12-13,15-16H2,1-3H3,(H,28,36)(H,29,35)(H,33,34).
What are the key properties of 3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid?
3-cyclohexyl-3-[[1-(3,3-dimethylbutanoyl)-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 504.60 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 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-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23934264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).