[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate

C31H56BrN3O6 — CID 67930670

IUPAC[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCBr)Oc1cc(C)on1
InChIInChI=1S/C31H56BrN3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-30(36)38-25-28(40-29-24-27(2)41-35-29)26-39-31(37)34-23-20-17-18-21-32/h24,28H,3-23,25-26H2,1-2H3,(H,33,36)(H,34,37)/t28-/m0/s1
InChIKeyFGODRPDKNRJSRR-NDEPHWFRSA-N
MW646.71 g/mol
LogP8.62
Rot. Bonds27

About [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate

[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (PubChem CID 67930670) has the molecular formula C31H56BrN3O6 and a molecular weight of 646.71 g/mol. Its IUPAC name is [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.

Molecular Properties

Compound Name[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
PubChem CID67930670
Molecular FormulaC31H56BrN3O6
Molecular Weight646.71 g/mol
Exact Mass645.34
IUPAC Name[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate
SMILESCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCBr)Oc1cc(C)on1
InChIInChI=1S/C31H56BrN3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-30(36)38-25-28(40-29-24-27(2)41-35-29)26-39-31(37)34-23-20-17-18-21-32/h24,28H,3-23,25-26H2,1-2H3,(H,33,36)(H,34,37)/t28-/m0/s1
InChIKeyFGODRPDKNRJSRR-NDEPHWFRSA-N
XLogP8.62
TPSA111.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 58.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?
The IUPAC name of [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate (CID 67930670) is [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate.
What is the SMILES notation for [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?
The canonical SMILES for [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCBr)Oc1cc(C)on1.
What is the InChIKey of [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?
The InChIKey is FGODRPDKNRJSRR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H56BrN3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-33-30(36)38-25-28(40-29-24-27(2)41-35-29)26-39-31(37)34-23-20-17-18-21-32/h24,28H,3-23,25-26H2,1-2H3,(H,33,36)(H,34,37)/t28-/m0/s1.
What are the key properties of [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate?
[(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate has a molecular weight of 646.71 g/mol, XLogP of 8.62, 27 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(heptadecylcarbamoyloxy)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]propyl] N-(5-bromopentyl)carbamate is sourced from PubChem (CID 67930670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).