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

C30H50N2O4S — CID 70341830

IUPAC[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1
InChIInChI=1S/C30H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29-/m1/s1
InChIKeyUECMOUFYPBYLNQ-FQLXRVMXSA-N
MW534.81 g/mol
LogP7.94
Rot. Bonds21

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

[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 70341830) has the molecular formula C30H50N2O4S and a molecular weight of 534.81 g/mol. Its IUPAC name is [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
PubChem CID70341830
Molecular FormulaC30H50N2O4S
Molecular Weight534.81 g/mol
Exact Mass534.35
IUPAC Name[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1
InChIInChI=1S/C30H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29-/m1/s1
InChIKeyUECMOUFYPBYLNQ-FQLXRVMXSA-N
XLogP7.94
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.81
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341365
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[(3R,5S)-5-ethoxyoxolan-3-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70364492
[4-(hexadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70341637
2-[2-[acetyl(pyridin-2-ylmethyl)carbamoyl]oxyethoxy]ethyl 2,2-dimethylpropanoate
CID 19886461
[(2S,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 54253159
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 67903416
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785976
N-pentyl-N-(pyridin-2-ylmethyl)acetamide
CID 46206176

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate (CID 70341830) is [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCCOC[C@H]1C[C@H](COC(=O)N(Cc2ccccn2)C(C)=O)S1.
What is the InChIKey of [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is UECMOUFYPBYLNQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H50N2O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-35-24-28-22-29(37-28)25-36-30(34)32(26(2)33)23-27-19-16-17-20-31-27/h16-17,19-20,28-29H,3-15,18,21-25H2,1-2H3/t28-,29-/m1/s1.
What are the key properties of [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate?
[(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 534.81 g/mol, XLogP of 7.94, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 70341830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).