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

C23H37N3O6 — CID 53464264

IUPAC2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)24-11-5-6-18(21(27)28)12-19-13-26(14-25-19)20-9-7-16(3)8-10-20/h13-18,20H,5-12H2,1-4H3,(H,24,30)(H,27,28)
InChIKeySOSZIDHLTYALRP-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.93
Rot. Bonds11

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

2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (PubChem CID 53464264) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.

Molecular Properties

Compound Name2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
PubChem CID53464264
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Name2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid
SMILESCC1CCC(n2cnc(CC(CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)c2)CC1
InChIInChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)24-11-5-6-18(21(27)28)12-19-13-26(14-25-19)20-9-7-16(3)8-10-20/h13-18,20H,5-12H2,1-4H3,(H,24,30)(H,27,28)
InChIKeySOSZIDHLTYALRP-UHFFFAOYSA-N
XLogP3.93
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.93
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 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The IUPAC name of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid (CID 53464264) is 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid.
What is the SMILES notation for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The canonical SMILES for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is CC1CCC(n2cnc(CC(CCCNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)c2)CC1.
What is the InChIKey of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
The InChIKey is SOSZIDHLTYALRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O6/c1-15(2)22(29)31-17(4)32-23(30)24-11-5-6-18(21(27)28)12-19-13-26(14-25-19)20-9-7-16(3)8-10-20/h13-18,20H,5-12H2,1-4H3,(H,24,30)(H,27,28).
What are the key properties of 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid?
2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid has a molecular weight of 451.56 g/mol, XLogP of 3.93, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylcyclohexyl)imidazol-4-yl]methyl]-5-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid is sourced from PubChem (CID 53464264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).