methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

C38H47NO15 — CID 89473160

IUPACmethyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCC(=O)CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C38H47NO15/c1-25(40)48-24-33(52-27(3)42)35-34(53-28(4)43)32(51-26(2)41)21-38(54-35,36(45)47-5)50-20-18-31(44)17-12-19-39(22-29-13-8-6-9-14-29)37(46)49-23-30-15-10-7-11-16-30/h6-11,13-16,32-35H,12,17-24H2,1-5H3/t32-,33-,34-,35?,38-/m1/s1
InChIKeyYMWQZLOVAPTVGN-AOIYSKPSSA-N
MW757.79 g/mol
LogP3.60
Rot. Bonds19

About methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate

methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (PubChem CID 89473160) has the molecular formula C38H47NO15 and a molecular weight of 757.79 g/mol. Its IUPAC name is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
PubChem CID89473160
Molecular FormulaC38H47NO15
Molecular Weight757.79 g/mol
Exact Mass757.29
IUPAC Namemethyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate
SMILESCOC(=O)[C@@]1(OCCC(=O)CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C38H47NO15/c1-25(40)48-24-33(52-27(3)42)35-34(53-28(4)43)32(51-26(2)41)21-38(54-35,36(45)47-5)50-20-18-31(44)17-12-19-39(22-29-13-8-6-9-14-29)37(46)49-23-30-15-10-7-11-16-30/h6-11,13-16,32-35H,12,17-24H2,1-5H3/t32-,33-,34-,35?,38-/m1/s1
InChIKeyYMWQZLOVAPTVGN-AOIYSKPSSA-N
XLogP3.60
TPSA196.57 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate (CID 89473160) is methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is COC(=O)[C@@]1(OCCC(=O)CCCN(Cc2ccccc2)C(=O)OCc2ccccc2)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
The InChIKey is YMWQZLOVAPTVGN-AOIYSKPSSA-N. The full InChI is InChI=1S/C38H47NO15/c1-25(40)48-24-33(52-27(3)42)35-34(53-28(4)43)32(51-26(2)41)21-38(54-35,36(45)47-5)50-20-18-31(44)17-12-19-39(22-29-13-8-6-9-14-29)37(46)49-23-30-15-10-7-11-16-30/h6-11,13-16,32-35H,12,17-24H2,1-5H3/t32-,33-,34-,35?,38-/m1/s1.
What are the key properties of methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate?
methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate has a molecular weight of 757.79 g/mol, XLogP of 3.60, 19 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-4,5-diacetyloxy-2-[6-[benzyl(phenylmethoxycarbonyl)amino]-3-oxohexoxy]-6-[(1R)-1,2-diacetyloxyethyl]oxane-2-carboxylate is sourced from PubChem (CID 89473160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).