2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

C24H39NO5 — CID 19775831

IUPAC2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCCCC3)CCCC2)CC1
InChIInChI=1S/C24H39NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h17-20H,2-16H2,1H3,(H,25,29)(H,26,27)
InChIKeyIYBXDMDFTIZEMF-UHFFFAOYSA-N
MW421.58 g/mol
LogP4.46
Rot. Bonds8

About 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid

2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (PubChem CID 19775831) has the molecular formula C24H39NO5 and a molecular weight of 421.58 g/mol. Its IUPAC name is 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.

Molecular Properties

Compound Name2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
PubChem CID19775831
Molecular FormulaC24H39NO5
Molecular Weight421.58 g/mol
Exact Mass421.28
IUPAC Name2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid
SMILESCCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCCCC3)CCCC2)CC1
InChIInChI=1S/C24H39NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h17-20H,2-16H2,1H3,(H,25,29)(H,26,27)
InChIKeyIYBXDMDFTIZEMF-UHFFFAOYSA-N
XLogP4.46
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.58
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Candoxatrilat
CID 443380
cis-2-((1-((4-(Dimethylcarbamoyl)cyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11682380
cis-2-((1-((4-Carbamoylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11515875
2-((1-(((1R,2S)-2-propylcyclohexyl)carbamoyl)cyclopentyl)methyl)pentanoic acid
CID 11537626
4-((2-Carboxy-3-(2-methoxyethoxy)propyl)-1-cyclopentanecarbonylamino)-1-cyclohexanecarboxylic acid
CID 123697
4-[[1-[(3S)-3-carboxy-4-(methoxymethoxy)butyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 166585
trans-(1R,3S)-3-(3-dodecoxypropylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051755
(2S)-2-[[1-[[(1R,3R,4S)-3-butyl-4-oxalocyclohexyl]carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 16718971
4-[[1-[2-Carboxy-2-(oxolan-3-yl)ethyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 18645994
(2S)-2-[[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-3-(2-methoxyethoxy)propanoic acid
CID 18646003
2-[[1-[(3-Ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]methyl]-6-hydroxyhexanoic acid
CID 19775776
4-[[1-(2-Carboxypentyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
CID 19775778

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The IUPAC name of 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid (CID 19775831) is 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid.
What is the SMILES notation for 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The canonical SMILES for 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is CCOC(=O)C1CCC(NC(=O)C2(CC(C(=O)O)C3CCCCC3)CCCC2)CC1.
What is the InChIKey of 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
The InChIKey is IYBXDMDFTIZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO5/c1-2-30-22(28)18-10-12-19(13-11-18)25-23(29)24(14-6-7-15-24)16-20(21(26)27)17-8-4-3-5-9-17/h17-20H,2-16H2,1H3,(H,25,29)(H,26,27).
What are the key properties of 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid?
2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid has a molecular weight of 421.58 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-3-[1-[(4-ethoxycarbonylcyclohexyl)carbamoyl]cyclopentyl]propanoic acid is sourced from PubChem (CID 19775831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).