[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate

C32H58N2O5SSe — CID 14835026

IUPAC[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[Se]c1ccccc1)OC
InChIInChI=1S/C32H58N2O5SSe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-33-32(35)39-29-30(38-2)28-34-40(36,37)26-22-27-41-31-23-19-18-20-24-31/h18-20,23-24,30,34H,3-17,21-22,25-29H2,1-2H3,(H,33,35)
InChIKeyCSSYYGSNUKJFKC-UHFFFAOYSA-N
MW661.85 g/mol
LogP6.75
Rot. Bonds28

About [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate

[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate (PubChem CID 14835026) has the molecular formula C32H58N2O5SSe and a molecular weight of 661.85 g/mol. Its IUPAC name is [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate.

Molecular Properties

Compound Name[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
PubChem CID14835026
Molecular FormulaC32H58N2O5SSe
Molecular Weight661.85 g/mol
Exact Mass662.32
IUPAC Name[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[Se]c1ccccc1)OC
InChIInChI=1S/C32H58N2O5SSe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-33-32(35)39-29-30(38-2)28-34-40(36,37)26-22-27-41-31-23-19-18-20-24-31/h18-20,23-24,30,34H,3-17,21-22,25-29H2,1-2H3,(H,33,35)
InChIKeyCSSYYGSNUKJFKC-UHFFFAOYSA-N
XLogP6.75
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-chlorobutylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835031
[3-(2-iodoethylsulfonylamino)-2-methoxypropyl] N-octadecylcarbamate
CID 14835030
[2-methoxy-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propyl] N-octadecylcarbamate iodide
CID 14834845
[2-methoxy-3-(4-quinolin-1-ium-1-ylbutylsulfonylamino)propyl] N-octadecylcarbamate chloride
CID 14834871
[1-(octadecylcarbamoyloxy)-3-(3-quinolin-1-ium-1-ylpropylsulfonylamino)propan-2-yl] N-methylcarbamate
CID 14834927
[4-oxo-2-[(3-quinolin-1-ium-1-ylpropylsulfonylamino)methyl]pentyl] N-octadecylcarbamate
CID 14834963
methanesulfonic acid;[2-methoxy-3-(3-pyridin-1-ium-1-ylpropylsulfonyl)propyl] N-octadecylcarbamate
CID 88629785
[2-methoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propyl] N-octadecylcarbamate
CID 19780189
3-[2-methoxy-3-(octadecylcarbamoyloxy)propyl]sulfonylpropyl-trimethylazanium
CID 14498235
butyl N-[1-(3-chloropropylsulfonylamino)-3-(octadecylcarbamoyloxy)propan-2-yl]carbamate
CID 19884242
[2-methoxy-3-[(1-oxo-1-pyridin-4-ylpropan-2-yl)carbamoyloxy]propyl] N-octadecylcarbamate
CID 139764668
carboxymethyl-[2-[[2-methoxy-3-(octadecylcarbamoyloxy)propoxy]carbonylamino]ethyl]-dimethylazanium
CID 19829293

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The IUPAC name of [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate (CID 14835026) is [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate.
What is the SMILES notation for [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The canonical SMILES for [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[Se]c1ccccc1)OC.
What is the InChIKey of [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate?
The InChIKey is CSSYYGSNUKJFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N2O5SSe/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-25-33-32(35)39-29-30(38-2)28-34-40(36,37)26-22-27-41-31-23-19-18-20-24-31/h18-20,23-24,30,34H,3-17,21-22,25-29H2,1-2H3,(H,33,35).
What are the key properties of [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate?
[2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate has a molecular weight of 661.85 g/mol, XLogP of 6.75, 28 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-(3-phenylselanylpropylsulfonylamino)propyl] N-octadecylcarbamate is sourced from PubChem (CID 14835026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).