methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate

C37H48N2O12 — CID 89473178

IUPACmethyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCC2CCC(CN(Cc3ccccc3)C(=O)OCc3ccccc3)N2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1
InChIInChI=1S/C37H48N2O12/c1-25(40)46-19-18-32-34(50-27(3)42)33(49-26(2)41)21-37(51-32,35(43)45-4)48-20-17-30-15-16-31(38-30)23-39(22-28-11-7-5-8-12-28)36(44)47-24-29-13-9-6-10-14-29/h5-14,30-34,38H,15-24H2,1-4H3/t30?,31?,32?,33-,34+,37-/m1/s1
InChIKeyGLBOKZGZCCQSPG-SDNMKIONSA-N
MW712.79 g/mol
LogP3.83
Rot. Bonds16

About methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate

methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate (PubChem CID 89473178) has the molecular formula C37H48N2O12 and a molecular weight of 712.79 g/mol. Its IUPAC name is methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate
PubChem CID89473178
Molecular FormulaC37H48N2O12
Molecular Weight712.79 g/mol
Exact Mass712.32
IUPAC Namemethyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCC2CCC(CN(Cc3ccccc3)C(=O)OCc3ccccc3)N2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1
InChIInChI=1S/C37H48N2O12/c1-25(40)46-19-18-32-34(50-27(3)42)33(49-26(2)41)21-37(51-32,35(43)45-4)48-20-17-30-15-16-31(38-30)23-39(22-28-11-7-5-8-12-28)36(44)47-24-29-13-9-6-10-14-29/h5-14,30-34,38H,15-24H2,1-4H3/t30?,31?,32?,33-,34+,37-/m1/s1
InChIKeyGLBOKZGZCCQSPG-SDNMKIONSA-N
XLogP3.83
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.79
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate (CID 89473178) is methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate is COC(=O)[C@@]1(OCCC2CCC(CN(Cc3ccccc3)C(=O)OCc3ccccc3)N2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate?
The InChIKey is GLBOKZGZCCQSPG-SDNMKIONSA-N. The full InChI is InChI=1S/C37H48N2O12/c1-25(40)46-19-18-32-34(50-27(3)42)33(49-26(2)41)21-37(51-32,35(43)45-4)48-20-17-30-15-16-31(38-30)23-39(22-28-11-7-5-8-12-28)36(44)47-24-29-13-9-6-10-14-29/h5-14,30-34,38H,15-24H2,1-4H3/t30?,31?,32?,33-,34+,37-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate?
methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate has a molecular weight of 712.79 g/mol, XLogP of 3.83, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-4,5-diacetyloxy-6-(2-acetyloxyethyl)-2-[2-[5-[[benzyl(phenylmethoxycarbonyl)amino]methyl]pyrrolidin-2-yl]ethoxy]oxane-2-carboxylate is sourced from PubChem (CID 89473178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).