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

C31H37F2N3O6 — CID 23800430

IUPAC3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H37F2N3O6/c1-18(2)24-13-4-19(3)16-26(24)42-31(41)36-15-14-35(30(40)21-7-11-23(33)12-8-21)29(36)28(39)34-25(17-27(37)38)20-5-9-22(32)10-6-20/h5-12,18-19,24-26,29H,4,13-17H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyQOXBPOZQRRRIJV-UHFFFAOYSA-N
MW585.65 g/mol
LogP4.98
Rot. Bonds8

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

3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23800430) has the molecular formula C31H37F2N3O6 and a molecular weight of 585.65 g/mol. Its IUPAC name is 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23800430
Molecular FormulaC31H37F2N3O6
Molecular Weight585.65 g/mol
Exact Mass585.27
IUPAC Name3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC1CCC(C(C)C)C(OC(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)C1
InChIInChI=1S/C31H37F2N3O6/c1-18(2)24-13-4-19(3)16-26(24)42-31(41)36-15-14-35(30(40)21-7-11-23(33)12-8-21)29(36)28(39)34-25(17-27(37)38)20-5-9-22(32)10-6-20/h5-12,18-19,24-26,29H,4,13-17H2,1-3H3,(H,34,39)(H,37,38)
InChIKeyQOXBPOZQRRRIJV-UHFFFAOYSA-N
XLogP4.98
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23800430) is 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is CC1CCC(C(C)C)C(OC(=O)N2CCN(C(=O)c3ccc(F)cc3)C2C(=O)NC(CC(=O)O)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is QOXBPOZQRRRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O6/c1-18(2)24-13-4-19(3)16-26(24)42-31(41)36-15-14-35(30(40)21-7-11-23(33)12-8-21)29(36)28(39)34-25(17-27(37)38)20-5-9-22(32)10-6-20/h5-12,18-19,24-26,29H,4,13-17H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 585.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluorobenzoyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)oxycarbonylimidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23800430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).