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

C44H52N2O11 — CID 56612875

IUPACN-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H](COCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C44H52N2O11/c1-29(47)45-37-39(49)40(35(55-43(37)50)27-51-23-31-15-7-3-8-16-31)57-44-38(46-30(2)48)42(54-26-34-21-13-6-14-22-34)41(53-25-33-19-11-5-12-20-33)36(56-44)28-52-24-32-17-9-4-10-18-32/h3-22,35-44,49-50H,23-28H2,1-2H3,(H,45,47)(H,46,48)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+/m1/s1
InChIKeyRWCPXXBGQFPUEH-MXMKYERFSA-N
MW784.90 g/mol
LogP3.79
Rot. Bonds18

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-2,4-dihydroxy-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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 56612875) has the molecular formula C44H52N2O11 and a molecular weight of 784.90 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-2,4-dihydroxy-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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID56612875
Molecular FormulaC44H52N2O11
Molecular Weight784.90 g/mol
Exact Mass784.36
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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H](COCc2ccccc2)O[C@@H]1O
InChIInChI=1S/C44H52N2O11/c1-29(47)45-37-39(49)40(35(55-43(37)50)27-51-23-31-15-7-3-8-16-31)57-44-38(46-30(2)48)42(54-26-34-21-13-6-14-22-34)41(53-25-33-19-11-5-12-20-33)36(56-44)28-52-24-32-17-9-4-10-18-32/h3-22,35-44,49-50H,23-28H2,1-2H3,(H,45,47)(H,46,48)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+/m1/s1
InChIKeyRWCPXXBGQFPUEH-MXMKYERFSA-N
XLogP3.79
TPSA163.27 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.90
LogP ≤ 53.79
H-Bond Donors ≤ 54
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-2,4-dihydroxy-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-2,4-dihydroxy-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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 56612875) 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-2,4-dihydroxy-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-2,4-dihydroxy-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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2NC(C)=O)[C@@H](COCc2ccccc2)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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is RWCPXXBGQFPUEH-MXMKYERFSA-N. The full InChI is InChI=1S/C44H52N2O11/c1-29(47)45-37-39(49)40(35(55-43(37)50)27-51-23-31-15-7-3-8-16-31)57-44-38(46-30(2)48)42(54-26-34-21-13-6-14-22-34)41(53-25-33-19-11-5-12-20-33)36(56-44)28-52-24-32-17-9-4-10-18-32/h3-22,35-44,49-50H,23-28H2,1-2H3,(H,45,47)(H,46,48)/t35-,36-,37-,38-,39-,40-,41-,42-,43+,44+/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-2,4-dihydroxy-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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 784.90 g/mol, XLogP of 3.79, 18 rotatable bonds, 4 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-2,4-dihydroxy-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 56612875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).