5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid

C25H39N3O6 — CID 137456354

IUPAC5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OCOC(=O)C3CCCCC3)C(=O)O)c2)CC1
InChIInChI=1S/C25H39N3O6/c1-18-9-11-22(12-10-18)28-15-21(27-16-28)14-20(23(29)30)8-5-13-26-25(32)34-17-33-24(31)19-6-3-2-4-7-19/h15-16,18-20,22H,2-14,17H2,1H3,(H,26,32)(H,29,30)
InChIKeyJHZDNFZCZSQEMT-UHFFFAOYSA-N
MW477.60 g/mol
LogP4.47
Rot. Bonds11

About 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid

5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid (PubChem CID 137456354) has the molecular formula C25H39N3O6 and a molecular weight of 477.60 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid.

Molecular Properties

Compound Name5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
PubChem CID137456354
Molecular FormulaC25H39N3O6
Molecular Weight477.60 g/mol
Exact Mass477.28
IUPAC Name5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OCOC(=O)C3CCCCC3)C(=O)O)c2)CC1
InChIInChI=1S/C25H39N3O6/c1-18-9-11-22(12-10-18)28-15-21(27-16-28)14-20(23(29)30)8-5-13-26-25(32)34-17-33-24(31)19-6-3-2-4-7-19/h15-16,18-20,22H,2-14,17H2,1H3,(H,26,32)(H,29,30)
InChIKeyJHZDNFZCZSQEMT-UHFFFAOYSA-N
XLogP4.47
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The IUPAC name of 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid (CID 137456354) is 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid.
What is the SMILES notation for 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The canonical SMILES for 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid is CC1CCC(n2cnc(CC(CCCNC(=O)OCOC(=O)C3CCCCC3)C(=O)O)c2)CC1.
What is the InChIKey of 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
The InChIKey is JHZDNFZCZSQEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O6/c1-18-9-11-22(12-10-18)28-15-21(27-16-28)14-20(23(29)30)8-5-13-26-25(32)34-17-33-24(31)19-6-3-2-4-7-19/h15-16,18-20,22H,2-14,17H2,1H3,(H,26,32)(H,29,30).
What are the key properties of 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid?
5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid has a molecular weight of 477.60 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyloxymethoxycarbonylamino)-2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]pentanoic acid is sourced from PubChem (CID 137456354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).