[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate

C35H33N5O11 — CID 4622625

IUPAC[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
SMILESCCOC(=O)CNC(=O)CNc1cnn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C35H33N5O11/c1-2-47-28(42)20-37-27(41)19-36-26-18-38-40(35(46)39-26)31-30(51-34(45)24-16-10-5-11-17-24)29(50-33(44)23-14-8-4-9-15-23)25(49-31)21-48-32(43)22-12-6-3-7-13-22/h3-18,25,29-31H,2,19-21H2,1H3,(H,37,41)(H,36,39,46)
InChIKeyTVXRMAJRMBCBKD-UHFFFAOYSA-N
MW699.67 g/mol
LogP1.94
Rot. Bonds14

About [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate (PubChem CID 4622625) has the molecular formula C35H33N5O11 and a molecular weight of 699.67 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
PubChem CID4622625
Molecular FormulaC35H33N5O11
Molecular Weight699.67 g/mol
Exact Mass699.22
IUPAC Name[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
SMILESCCOC(=O)CNC(=O)CNc1cnn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1
InChIInChI=1S/C35H33N5O11/c1-2-47-28(42)20-37-27(41)19-36-26-18-38-40(35(46)39-26)31-30(51-34(45)24-16-10-5-11-17-24)29(50-33(44)23-14-8-4-9-15-23)25(49-31)21-48-32(43)22-12-6-3-7-13-22/h3-18,25,29-31H,2,19-21H2,1H3,(H,37,41)(H,36,39,46)
InChIKeyTVXRMAJRMBCBKD-UHFFFAOYSA-N
XLogP1.94
TPSA203.34 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.67
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5S)-3,4-dibenzoyloxy-5-[6-[(2-ethoxy-2-oxoethyl)amino]-3,5-dioxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate
CID 99688936
[(2S,3R,4S,5R)-3,4-dibenzoyloxy-5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methyl benzoate
CID 93473873
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 11376313
[(2R,3S,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 125033423
[(2R,5R)-5-(4-aminopyrazolo[3,4-d]pyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 149001701
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 59837284
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloro-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 10257522
[(2R,3R,4S,5R)-4-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[2-oxo-4-(propanoylamino)pyrimidin-1-yl]oxolan-3-yl] benzoate
CID 59835259
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-ethyl-4-methoxy-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl benzoate
CID 14135541
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(6,7-dimethyl-2,4-dioxo-1H-pteridin-3-yl)oxolan-2-yl]methyl benzoate
CID 134914535
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[4-(6-methoxy-6-oxohex-1-ynyl)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 10394640
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate (CID 4622625) is [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate is CCOC(=O)CNC(=O)CNc1cnn(C2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)c(=O)n1.
What is the InChIKey of [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?
The InChIKey is TVXRMAJRMBCBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O11/c1-2-47-28(42)20-37-27(41)19-36-26-18-38-40(35(46)39-26)31-30(51-34(45)24-16-10-5-11-17-24)29(50-33(44)23-14-8-4-9-15-23)25(49-31)21-48-32(43)22-12-6-3-7-13-22/h3-18,25,29-31H,2,19-21H2,1H3,(H,37,41)(H,36,39,46).
What are the key properties of [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate has a molecular weight of 699.67 g/mol, XLogP of 1.94, 14 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibenzoyloxy-5-[5-[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-3-oxo-1,2,4-triazin-2-yl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 4622625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).