4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

C22H36N2O6 — CID 19775807

IUPAC4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCCCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
InChIInChI=1S/C22H36N2O6/c1-15(25)23-13-5-2-6-17(20(28)29)14-22(11-3-4-12-22)21(30)24-18-9-7-16(8-10-18)19(26)27/h16-18H,2-14H2,1H3,(H,23,25)(H,24,30)(H,26,27)(H,28,29)
InChIKeyILCYDXHBRPDHMA-UHFFFAOYSA-N
MW424.54 g/mol
LogP2.70
Rot. Bonds11

About 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 19775807) has the molecular formula C22H36N2O6 and a molecular weight of 424.54 g/mol. Its IUPAC name is 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
PubChem CID19775807
Molecular FormulaC22H36N2O6
Molecular Weight424.54 g/mol
Exact Mass424.26
IUPAC Name4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid
SMILESCC(=O)NCCCCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O
InChIInChI=1S/C22H36N2O6/c1-15(25)23-13-5-2-6-17(20(28)29)14-22(11-3-4-12-22)21(30)24-18-9-7-16(8-10-18)19(26)27/h16-18H,2-14H2,1H3,(H,23,25)(H,24,30)(H,26,27)(H,28,29)
InChIKeyILCYDXHBRPDHMA-UHFFFAOYSA-N
XLogP2.70
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid (CID 19775807) is 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is CC(=O)NCCCCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O.
What is the InChIKey of 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is ILCYDXHBRPDHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N2O6/c1-15(25)23-13-5-2-6-17(20(28)29)14-22(11-3-4-12-22)21(30)24-18-9-7-16(8-10-18)19(26)27/h16-18H,2-14H2,1H3,(H,23,25)(H,24,30)(H,26,27)(H,28,29).
What are the key properties of 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid?
4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 424.54 g/mol, XLogP of 2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(6-acetamido-2-carboxyhexyl)cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 19775807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).