methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate

C23H26N4O10 — CID 16664073

IUPACmethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2ccccc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C23H26N4O10/c1-12(28)34-11-16-18(35-13(2)29)19(36-14(3)30)21(37-16)27-23(25-20(26-27)22(32)33-4)24-17(31)10-15-8-6-5-7-9-15/h5-9,16,18-19,21H,10-11H2,1-4H3,(H,24,25,26,31)/t16-,18-,19-,21-/m1/s1
InChIKeyZGJXUCGBPJAVSL-XLBJILASSA-N
MW518.48 g/mol
LogP0.57
Rot. Bonds9

About methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate

methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate (PubChem CID 16664073) has the molecular formula C23H26N4O10 and a molecular weight of 518.48 g/mol. Its IUPAC name is methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
PubChem CID16664073
Molecular FormulaC23H26N4O10
Molecular Weight518.48 g/mol
Exact Mass518.16
IUPAC Namemethyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate
SMILESCOC(=O)c1nc(NC(=O)Cc2ccccc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1
InChIInChI=1S/C23H26N4O10/c1-12(28)34-11-16-18(35-13(2)29)19(36-14(3)30)21(37-16)27-23(25-20(26-27)22(32)33-4)24-17(31)10-15-8-6-5-7-9-15/h5-9,16,18-19,21H,10-11H2,1-4H3,(H,24,25,26,31)/t16-,18-,19-,21-/m1/s1
InChIKeyZGJXUCGBPJAVSL-XLBJILASSA-N
XLogP0.57
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.48
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate with MolForge

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Related Compounds

methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-(4-fluoroanilino)-1,2,4-triazole-3-carboxylate
CID 102360685
methyl 5-amino-1-[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 134940230
methyl 5-[2-(4-chlorophenyl)ethynyl]-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25222992
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[2-(4-fluorophenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 25224090
methyl 5-(5-chloropent-1-ynyl)-1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 25224199
methyl 2-[(3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxylate
CID 91239325
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-benzyl-3-tert-butylpyrazol-1-yl)oxan-2-yl]methyl acetate
CID 141224179
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 67206377
[(2S,3S,4R,5R,6R)-3,4,6-triacetyloxy-5-[(2-phenylacetyl)amino]oxan-2-yl]methyl acetate
CID 124717891
methyl 1-[(2R,3S,5R)-3,4-diacetyloxy-5-ethyloxolan-2-yl]-5-[2-(4-methylphenyl)ethynyl]-1,2,4-triazole-3-carboxylate
CID 58292369
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(4-amino-6-benzyl-5-oxo-3-sulfanylidene-1,2,4-triazin-2-yl)oxan-2-yl]methyl acetate
CID 102473011
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-chloro-4-(phenylmethoxyamino)pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 171471699

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate?
The IUPAC name of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate (CID 16664073) is methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate.
What is the SMILES notation for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate?
The canonical SMILES for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate is COC(=O)c1nc(NC(=O)Cc2ccccc2)n([C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)n1.
What is the InChIKey of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate?
The InChIKey is ZGJXUCGBPJAVSL-XLBJILASSA-N. The full InChI is InChI=1S/C23H26N4O10/c1-12(28)34-11-16-18(35-13(2)29)19(36-14(3)30)21(37-16)27-23(25-20(26-27)22(32)33-4)24-17(31)10-15-8-6-5-7-9-15/h5-9,16,18-19,21H,10-11H2,1-4H3,(H,24,25,26,31)/t16-,18-,19-,21-/m1/s1.
What are the key properties of methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate?
methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate has a molecular weight of 518.48 g/mol, XLogP of 0.57, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]-5-[(2-phenylacetyl)amino]-1,2,4-triazole-3-carboxylate is sourced from PubChem (CID 16664073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).