[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide

C34H61BrN4O6S — CID 173361406

IUPAC[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCN1C=CSC1)Oc1cc(C)on1
InChIInChI=1S/C34H60N4O6S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38;/h24-26,31H,3-23,27-29H2,1-2H3,(H,35,39)(H,36,40);1H/t31-;/m0./s1
InChIKeyISQQXWPGAZMDFR-YNMZEGNTSA-N
MW733.86 g/mol
LogP9.28
Rot. Bonds28

About [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide

[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide (PubChem CID 173361406) has the molecular formula C34H61BrN4O6S and a molecular weight of 733.86 g/mol. Its IUPAC name is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide.

Molecular Properties

Compound Name[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide
PubChem CID173361406
Molecular FormulaC34H61BrN4O6S
Molecular Weight733.86 g/mol
Exact Mass732.35
IUPAC Name[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCN1C=CSC1)Oc1cc(C)on1
InChIInChI=1S/C34H60N4O6S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38;/h24-26,31H,3-23,27-29H2,1-2H3,(H,35,39)(H,36,40);1H/t31-;/m0./s1
InChIKeyISQQXWPGAZMDFR-YNMZEGNTSA-N
XLogP9.28
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 59.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide?
The IUPAC name of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide (CID 173361406) is [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide.
What is the SMILES notation for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide?
The canonical SMILES for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide is Br.CCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)NCCCCCN1C=CSC1)Oc1cc(C)on1.
What is the InChIKey of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide?
The InChIKey is ISQQXWPGAZMDFR-YNMZEGNTSA-N. The full InChI is InChI=1S/C34H60N4O6S.BrH/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-35-33(39)41-27-31(43-32-26-30(2)44-37-32)28-42-34(40)36-22-19-17-20-23-38-24-25-45-29-38;/h24-26,31H,3-23,27-29H2,1-2H3,(H,35,39)(H,36,40);1H/t31-;/m0./s1.
What are the key properties of [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide?
[(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide has a molecular weight of 733.86 g/mol, XLogP of 9.28, 28 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(5-methyl-1,2-oxazol-3-yl)oxy]-3-[5-(2H-1,3-thiazol-3-yl)pentylcarbamoyloxy]propyl] N-heptadecylcarbamate;hydrobromide is sourced from PubChem (CID 173361406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).