[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

C47H56N2O10 — CID 158218284

IUPAC[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC(=O)NC1[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C47H56N2O10/c1-31-32(2)43(58-44(51)39-24-16-9-17-25-39)46(57-40(31)29-53-27-37-20-12-7-13-21-37)59-42-33(3)34(4)56-45(41(42)48-35(5)50)55-30-49(26-36-18-10-6-11-19-36)47(52)54-28-38-22-14-8-15-23-38/h6-25,31-34,40-43,45-46H,26-30H2,1-5H3,(H,48,50)/t31-,32-,33+,34?,40?,41?,42-,43?,45+,46-/m0/s1
InChIKeyGCXWTAPVJBDPIL-YFLZEXKPSA-N
MW808.97 g/mol
LogP7.51
Rot. Bonds16

About [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate

[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (PubChem CID 158218284) has the molecular formula C47H56N2O10 and a molecular weight of 808.97 g/mol. Its IUPAC name is [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
PubChem CID158218284
Molecular FormulaC47H56N2O10
Molecular Weight808.97 g/mol
Exact Mass808.39
IUPAC Name[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
SMILESCC(=O)NC1[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1
InChIInChI=1S/C47H56N2O10/c1-31-32(2)43(58-44(51)39-24-16-9-17-25-39)46(57-40(31)29-53-27-37-20-12-7-13-21-37)59-42-33(3)34(4)56-45(41(42)48-35(5)50)55-30-49(26-36-18-10-6-11-19-36)47(52)54-28-38-22-14-8-15-23-38/h6-25,31-34,40-43,45-46H,26-30H2,1-5H3,(H,48,50)/t31-,32-,33+,34?,40?,41?,42-,43?,45+,46-/m0/s1
InChIKeyGCXWTAPVJBDPIL-YFLZEXKPSA-N
XLogP7.51
TPSA131.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.97
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate with MolForge

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Related Compounds

[(2S,4S,5R)-2-[(2S,4S,5R)-3-benzoyloxy-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5-methyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5,6-trimethyloxan-3-yl] benzoate
CID 90276858
methyl (3S,4S,6R)-5-benzoyloxy-6-[(3S,4S,6R)-5-benzoyloxy-6-[(3S,4R,6S)-6-[(3R,4R,6S)-6-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,5-dimethyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4-methyl-3-[(2R,4S,5R)-3,4,5-trimethyl-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 158303875
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
[(2R,3R,4R,5S,6R)-3-acetamido-2-methoxy-6-(phenylmethoxymethyl)-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-4-yl] benzoate
CID 102389941
[(2R,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-5-acetamido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-yl]oxy-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101147265
[(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5S,6R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-methoxy-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl]oxy-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxy-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
CID 15173467
[(2R,4S,5S)-2-[2-[benzyl(phenylmethoxycarbonyl)amino]ethoxy]-6-ethyl-5-hydroxy-4-methyloxan-3-yl] benzoate
CID 122579205
N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[(2S,3R,4R,5R,6S)-3-acetamido-5-[(2S,3R,4S,5R,6R)-3-[(2S,3S,4S,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 163018648
(5-acetamido-4-benzoyloxy-3-hydroxy-6-phenylmethoxyoxan-2-yl)methyl benzoate
CID 4251848
[(2S,4S,5S)-2-[(2S,4S,5S)-2,6-dimethyl-4,5-bis(phenylmethoxy)oxan-3-yl]oxy-6-methyl-5-phenylmethoxy-4-[(2R,5R,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 89022068
[4-benzoyloxy-2-methyl-6-phenylmethoxy-5-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 162959437

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The IUPAC name of [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate (CID 158218284) is [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The canonical SMILES for [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is CC(=O)NC1[C@H](OCN(Cc2ccccc2)C(=O)OCc2ccccc2)OC(C)[C@@H](C)[C@@H]1O[C@@H]1OC(COCc2ccccc2)[C@@H](C)[C@H](C)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
The InChIKey is GCXWTAPVJBDPIL-YFLZEXKPSA-N. The full InChI is InChI=1S/C47H56N2O10/c1-31-32(2)43(58-44(51)39-24-16-9-17-25-39)46(57-40(31)29-53-27-37-20-12-7-13-21-37)59-42-33(3)34(4)56-45(41(42)48-35(5)50)55-30-49(26-36-18-10-6-11-19-36)47(52)54-28-38-22-14-8-15-23-38/h6-25,31-34,40-43,45-46H,26-30H2,1-5H3,(H,48,50)/t31-,32-,33+,34?,40?,41?,42-,43?,45+,46-/m0/s1.
What are the key properties of [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate?
[(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate has a molecular weight of 808.97 g/mol, XLogP of 7.51, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5S)-2-[(2S,4S,5R)-3-acetamido-2-[[benzyl(phenylmethoxycarbonyl)amino]methoxy]-5,6-dimethyloxan-4-yl]oxy-4,5-dimethyl-6-(phenylmethoxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 158218284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).