3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C24H39NO7 — CID 54401305

IUPAC3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(CC(=O)O)C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C24H39NO7/c1-5-31-20(28)16-8-10-18(11-9-16)25-22(30)24(12-6-7-13-24)15-17(14-19(26)27)21(29)32-23(2,3)4/h16-18H,5-15H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyVNPWEQMOSFSODP-UHFFFAOYSA-N
MW453.58 g/mol
LogP3.61
Rot. Bonds9

About 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 54401305) has the molecular formula C24H39NO7 and a molecular weight of 453.58 g/mol. Its IUPAC name is 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID54401305
Molecular FormulaC24H39NO7
Molecular Weight453.58 g/mol
Exact Mass453.27
IUPAC Name3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(CC(=O)O)C(=O)OC(C)(C)C)CCCC2)CC1
InChIInChI=1S/C24H39NO7/c1-5-31-20(28)16-8-10-18(11-9-16)25-22(30)24(12-6-7-13-24)15-17(14-19(26)27)21(29)32-23(2,3)4/h16-18H,5-15H2,1-4H3,(H,25,30)(H,26,27)
InChIKeyVNPWEQMOSFSODP-UHFFFAOYSA-N
XLogP3.61
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 54401305) is 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CCOC(=O)C1CCC(NC(=O)C2(CC(CC(=O)O)C(=O)OC(C)(C)C)CCCC2)CC1.
What is the InChIKey of 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VNPWEQMOSFSODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO7/c1-5-31-20(28)16-8-10-18(11-9-16)25-22(30)24(12-6-7-13-24)15-17(14-19(26)27)21(29)32-23(2,3)4/h16-18H,5-15H2,1-4H3,(H,25,30)(H,26,27).
What are the key properties of 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 453.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 54401305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).