[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate

C27H29N7O12 — CID 71733404

IUPAC[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(Cn2nnc(CN3C(=O)c4ccccc4C3=O)n2)=NN1C(C)=O
InChIInChI=1S/C27H29N7O12/c1-13(35)34-27(24(45-17(5)39)23(44-16(4)38)20(43-15(3)37)12-42-14(2)36)46-22(30-34)11-33-29-21(28-31-33)10-32-25(40)18-8-6-7-9-19(18)26(32)41/h6-9,20,23-24,27H,10-12H2,1-5H3/t20-,23+,24-,27?/m1/s1
InChIKeyIHHJCKPCHOEOTM-ZPQCXQRGSA-N
MW643.57 g/mol
LogP-0.65
Rot. Bonds12

About [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate

[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate (PubChem CID 71733404) has the molecular formula C27H29N7O12 and a molecular weight of 643.57 g/mol. Its IUPAC name is [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
PubChem CID71733404
Molecular FormulaC27H29N7O12
Molecular Weight643.57 g/mol
Exact Mass643.19
IUPAC Name[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(Cn2nnc(CN3C(=O)c4ccccc4C3=O)n2)=NN1C(C)=O
InChIInChI=1S/C27H29N7O12/c1-13(35)34-27(24(45-17(5)39)23(44-16(4)38)20(43-15(3)37)12-42-14(2)36)46-22(30-34)11-33-29-21(28-31-33)10-32-25(40)18-8-6-7-9-19(18)26(32)41/h6-9,20,23-24,27H,10-12H2,1-5H3/t20-,23+,24-,27?/m1/s1
InChIKeyIHHJCKPCHOEOTM-ZPQCXQRGSA-N
XLogP-0.65
TPSA228.08 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.57
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate with MolForge

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Related Compounds

[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
CID 71733238
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
[(2R,3S,4R)-4-[(4R,5R)-3-acetyl-5-acetyloxy-1-(2-fluorophenyl)-2-sulfanylideneimidazolidin-4-yl]-2,3,4-triacetyloxybutyl] acetate
CID 100935619
[(2R,3S,4S)-2,3,4-triacetyloxy-5-phenylmethoxypentyl] acetate
CID 101133703
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2S,5S)-3-ethanethioyl-2-phenyl-1,3-oxazolidin-5-yl]butyl] acetate
CID 53381831
[(2R,3R,4R)-2,3,4-triacetyloxy-5-amino-5-oxopentyl] acetate
CID 2729263
[(2S,3R,4R)-2,3,4-triacetyloxy-5-hydroxypentyl] acetate
CID 10990808
[(2R,3R,4R,5S)-2,3,5,6-tetraacetyloxy-4-fluorohexyl] acetate
CID 22216924
[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl] acetate
CID 14714940
[(2R,3S,4S)-2,3,4-triacetyloxy-4-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)butyl] acetate
CID 10602969
[(2R,3R,4R)-2,3,4-triacetyloxy-4-(2-phenyltriazol-4-yl)butyl] acetate
CID 7784701
[(2R,3S,4R,5S)-2,3,4,5-tetraacetyloxy-5-(6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)pentyl] acetate
CID 10579899

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The IUPAC name of [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate (CID 71733404) is [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate.
What is the SMILES notation for [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The canonical SMILES for [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C1OC(Cn2nnc(CN3C(=O)c4ccccc4C3=O)n2)=NN1C(C)=O.
What is the InChIKey of [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
The InChIKey is IHHJCKPCHOEOTM-ZPQCXQRGSA-N. The full InChI is InChI=1S/C27H29N7O12/c1-13(35)34-27(24(45-17(5)39)23(44-16(4)38)20(43-15(3)37)12-42-14(2)36)46-22(30-34)11-33-29-21(28-31-33)10-32-25(40)18-8-6-7-9-19(18)26(32)41/h6-9,20,23-24,27H,10-12H2,1-5H3/t20-,23+,24-,27?/m1/s1.
What are the key properties of [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate?
[(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate has a molecular weight of 643.57 g/mol, XLogP of -0.65, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-4-[3-acetyl-5-[[5-[(1,3-dioxoisoindol-2-yl)methyl]tetrazol-2-yl]methyl]-2H-1,3,4-oxadiazol-2-yl]-2,3,4-triacetyloxybutyl] acetate is sourced from PubChem (CID 71733404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).