[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

C33H55N3O5S — CID 70341859

IUPAC[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1
InChIInChI=1S/C33H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(2)37)25-29-21-18-20-22-34-29/h18,20-22,30-31H,3-17,19,23-27H2,1-2H3,(H,35,38)/t30-,31+/m0/s1
InChIKeyMMEPWRVBNGAMIH-IOWSJCHKSA-N
MW605.89 g/mol
LogP8.43
Rot. Bonds23

About [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate

[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 70341859) has the molecular formula C33H55N3O5S and a molecular weight of 605.89 g/mol. Its IUPAC name is [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
PubChem CID70341859
Molecular FormulaC33H55N3O5S
Molecular Weight605.89 g/mol
Exact Mass605.39
IUPAC Name[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1
InChIInChI=1S/C33H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(2)37)25-29-21-18-20-22-34-29/h18,20-22,30-31H,3-17,19,23-27H2,1-2H3,(H,35,38)/t30-,31+/m0/s1
InChIKeyMMEPWRVBNGAMIH-IOWSJCHKSA-N
XLogP8.43
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.89
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate 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

[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341830
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637
[(2S,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54253159
[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341365
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[(2S,4S)-4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride
CID 22870707
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
[5-(pentadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 15724581
[(2S,5R)-5-(heptadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate iodide
CID 70369761

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (CID 70341859) is [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1.
What is the InChIKey of [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is MMEPWRVBNGAMIH-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H55N3O5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-35-32(38)40-26-30-24-31(42-30)27-41-33(39)36(28(2)37)25-29-21-18-20-22-34-29/h18,20-22,30-31H,3-17,19,23-27H2,1-2H3,(H,35,38)/t30-,31+/m0/s1.
What are the key properties of [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 605.89 g/mol, XLogP of 8.43, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 70341859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).