[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

C30H58N4O5S — CID 15230854

IUPAC[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CNS(=O)(=O)CCn1ccnc1)OC
InChIInChI=1S/C30H58N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(3)29(35)39-27-30(2,38-4)26-32-40(36,37)25-24-34-23-21-31-28-34/h21,23,28,32H,5-20,22,24-27H2,1-4H3
InChIKeyUFYACTPZUNOXBR-UHFFFAOYSA-N
MW586.88 g/mol
LogP6.54
Rot. Bonds26

About [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate

[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (PubChem CID 15230854) has the molecular formula C30H58N4O5S and a molecular weight of 586.88 g/mol. Its IUPAC name is [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.

Molecular Properties

Compound Name[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
PubChem CID15230854
Molecular FormulaC30H58N4O5S
Molecular Weight586.88 g/mol
Exact Mass586.41
IUPAC Name[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CNS(=O)(=O)CCn1ccnc1)OC
InChIInChI=1S/C30H58N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(3)29(35)39-27-30(2,38-4)26-32-40(36,37)25-24-34-23-21-31-28-34/h21,23,28,32H,5-20,22,24-27H2,1-4H3
InChIKeyUFYACTPZUNOXBR-UHFFFAOYSA-N
XLogP6.54
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.88
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The IUPAC name of [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate (CID 15230854) is [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate.
What is the SMILES notation for [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The canonical SMILES for [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)OCC(C)(CNS(=O)(=O)CCn1ccnc1)OC.
What is the InChIKey of [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
The InChIKey is UFYACTPZUNOXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O5S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-33(3)29(35)39-27-30(2,38-4)26-32-40(36,37)25-24-34-23-21-31-28-34/h21,23,28,32H,5-20,22,24-27H2,1-4H3.
What are the key properties of [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate?
[3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate has a molecular weight of 586.88 g/mol, XLogP of 6.54, 26 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-imidazol-1-ylethylsulfonylamino)-2-methoxy-2-methylpropyl] N-methyl-N-octadecylcarbamate is sourced from PubChem (CID 15230854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).