[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

C25H31N5O10 — CID 44817201

IUPAC[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2nnc(CC(=O)NC(C)c3ccccc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H31N5O10/c1-13(18-9-7-6-8-10-18)26-21(35)11-20-27-29-30(28-20)25-24(39-17(5)34)23(38-16(4)33)22(37-15(3)32)19(40-25)12-36-14(2)31/h6-10,13,19,22-25H,11-12H2,1-5H3,(H,26,35)
InChIKeyRKWWVQGUSAVWSV-UHFFFAOYSA-N
MW561.55 g/mol
LogP0.35
Rot. Bonds10

About [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (PubChem CID 44817201) has the molecular formula C25H31N5O10 and a molecular weight of 561.55 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
PubChem CID44817201
Molecular FormulaC25H31N5O10
Molecular Weight561.55 g/mol
Exact Mass561.21
IUPAC Name[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(n2nnc(CC(=O)NC(C)c3ccccc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C25H31N5O10/c1-13(18-9-7-6-8-10-18)26-21(35)11-20-27-29-30(28-20)25-24(39-17(5)34)23(38-16(4)33)22(37-15(3)32)19(40-25)12-36-14(2)31/h6-10,13,19,22-25H,11-12H2,1-5H3,(H,26,35)
InChIKeyRKWWVQGUSAVWSV-UHFFFAOYSA-N
XLogP0.35
TPSA187.13 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.55
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-triacetyloxy-6-[5-[(4-hydroxyphenyl)methyl]tetrazol-2-yl]oxan-2-yl]methyl acetate
CID 44816687
[2-[5-[2-[1-(4-methoxyphenyl)ethylamino]-2-oxoethyl]tetrazol-2-yl]-3,6-dihydro-2H-pyran-6-yl]methyl acetate
CID 91523344
[3,4,5-triacetyloxy-6-[[4-[[(1R)-1-phenylethyl]carbamoyl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 70919921
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(4,9-dioxobenzo[f]benzotriazol-3-yl)oxan-2-yl]methyl acetate
CID 25194497
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-(iodomethyl)triazol-1-yl]oxan-2-yl]methyl acetate
CID 90669018
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-phenyloxan-2-yl]methyl acetate
CID 14237836
[3,4,5-triacetyloxy-6-(triazolo[4,5-b]phenazin-3-yl)oxan-2-yl]methyl acetate
CID 4979471
1-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indole-3-carboxylic acid
CID 11283251
methyl 2-[1-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]indol-3-yl]acetate
CID 77394145
[3,4,5-triacetyloxy-6-(3,4-dihydro-2H-quinolin-1-yl)oxan-2-yl]methyl acetate
CID 595511
2-amino-N-(1-phenylethyl)acetamide
CID 10631169
[(2R,3S,4S,5S)-3,4-diacetyloxy-5-(4-butyl-3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl acetate
CID 98688240

Frequently Asked Questions

What is the IUPAC name of [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate (CID 44817201) is [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(n2nnc(CC(=O)NC(C)c3ccccc3)n2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
The InChIKey is RKWWVQGUSAVWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O10/c1-13(18-9-7-6-8-10-18)26-21(35)11-20-27-29-30(28-20)25-24(39-17(5)34)23(38-16(4)33)22(37-15(3)32)19(40-25)12-36-14(2)31/h6-10,13,19,22-25H,11-12H2,1-5H3,(H,26,35).
What are the key properties of [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate?
[3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate has a molecular weight of 561.55 g/mol, XLogP of 0.35, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4,5-triacetyloxy-6-[5-[2-oxo-2-(1-phenylethylamino)ethyl]tetrazol-2-yl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 44817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).