3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid

C32H40FN3O6 — CID 23992100

IUPAC3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC3CC(C)CCC3C(C)C)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H40FN3O6/c1-19(2)25-14-7-21(4)17-27(25)42-32(41)36-16-15-35(31(40)23-8-5-20(3)6-9-23)30(36)29(39)34-26(18-28(37)38)22-10-12-24(33)13-11-22/h5-6,8-13,19,21,25-27,30H,7,14-18H2,1-4H3,(H,34,39)(H,37,38)
InChIKeyCOHURFVQTSNEJB-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.15
Rot. Bonds8

About 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid

3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid (PubChem CID 23992100) has the molecular formula C32H40FN3O6 and a molecular weight of 581.69 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
PubChem CID23992100
Molecular FormulaC32H40FN3O6
Molecular Weight581.69 g/mol
Exact Mass581.29
IUPAC Name3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid
SMILESCc1ccc(C(=O)N2CCN(C(=O)OC3CC(C)CCC3C(C)C)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H40FN3O6/c1-19(2)25-14-7-21(4)17-27(25)42-32(41)36-16-15-35(31(40)23-8-5-20(3)6-9-23)30(36)29(39)34-26(18-28(37)38)22-10-12-24(33)13-11-22/h5-6,8-13,19,21,25-27,30H,7,14-18H2,1-4H3,(H,34,39)(H,37,38)
InChIKeyCOHURFVQTSNEJB-UHFFFAOYSA-N
XLogP5.15
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid (CID 23992100) is 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid is Cc1ccc(C(=O)N2CCN(C(=O)OC3CC(C)CCC3C(C)C)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is COHURFVQTSNEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O6/c1-19(2)25-14-7-21(4)17-27(25)42-32(41)36-16-15-35(31(40)23-8-5-20(3)6-9-23)30(36)29(39)34-26(18-28(37)38)22-10-12-24(33)13-11-22/h5-6,8-13,19,21,25-27,30H,7,14-18H2,1-4H3,(H,34,39)(H,37,38).
What are the key properties of 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid?
3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 581.69 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3-[[1-(4-methylbenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 23992100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).