N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C51H58N2O11 — CID 14129574

IUPACN-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C51H58N2O11/c1-35(54)52-44-46(56)47(42(33-57-28-37-18-8-3-9-19-37)62-50(44)61-32-41-26-16-7-17-27-41)64-51-45(53-36(2)55)49(60-31-40-24-14-6-15-25-40)48(59-30-39-22-12-5-13-23-39)43(63-51)34-58-29-38-20-10-4-11-21-38/h3-27,42-51,56H,28-34H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,44-,45-,46-,47-,48-,49-,50+,51+/m1/s1
InChIKeyGPUBCLRJIUYFAA-RVRCQDTDSA-N
MW875.03 g/mol
LogP6.01
Rot. Bonds21

About N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 14129574) has the molecular formula C51H58N2O11 and a molecular weight of 875.03 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID14129574
Molecular FormulaC51H58N2O11
Molecular Weight875.03 g/mol
Exact Mass874.40
IUPAC NameN-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H]1O
InChIInChI=1S/C51H58N2O11/c1-35(54)52-44-46(56)47(42(33-57-28-37-18-8-3-9-19-37)62-50(44)61-32-41-26-16-7-17-27-41)64-51-45(53-36(2)55)49(60-31-40-24-14-6-15-25-40)48(59-30-39-22-12-5-13-23-39)43(63-51)34-58-29-38-20-10-4-11-21-38/h3-27,42-51,56H,28-34H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,44-,45-,46-,47-,48-,49-,50+,51+/m1/s1
InChIKeyGPUBCLRJIUYFAA-RVRCQDTDSA-N
XLogP6.01
TPSA152.27 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.03
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 14129574) is N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H]1O.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is GPUBCLRJIUYFAA-RVRCQDTDSA-N. The full InChI is InChI=1S/C51H58N2O11/c1-35(54)52-44-46(56)47(42(33-57-28-37-18-8-3-9-19-37)62-50(44)61-32-41-26-16-7-17-27-41)64-51-45(53-36(2)55)49(60-31-40-24-14-6-15-25-40)48(59-30-39-22-12-5-13-23-39)43(63-51)34-58-29-38-20-10-4-11-21-38/h3-27,42-51,56H,28-34H2,1-2H3,(H,52,54)(H,53,55)/t42-,43-,44-,45-,46-,47-,48-,49-,50+,51+/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 875.03 g/mol, XLogP of 6.01, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-hydroxy-2-phenylmethoxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 14129574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).