N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C41H45NO9 — CID 122392400

IUPACN-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO9/c1-28(43)42-35-38(46-24-31-18-10-4-11-19-31)36(45-23-30-16-8-3-9-17-30)33(26-44-22-29-14-6-2-7-15-29)49-40(35)50-34-27-48-41(39-37(34)51-39)47-25-32-20-12-5-13-21-32/h2-21,33-41H,22-27H2,1H3,(H,42,43)/t33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1
InChIKeyHDTNXXJTZISFIN-SMZVEZEISA-N
MW695.81 g/mol
LogP5.33
Rot. Bonds16

About N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 122392400) has the molecular formula C41H45NO9 and a molecular weight of 695.81 g/mol. Its IUPAC name is N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID122392400
Molecular FormulaC41H45NO9
Molecular Weight695.81 g/mol
Exact Mass695.31
IUPAC NameN-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H45NO9/c1-28(43)42-35-38(46-24-31-18-10-4-11-19-31)36(45-23-30-16-8-3-9-17-30)33(26-44-22-29-14-6-2-7-15-29)49-40(35)50-34-27-48-41(39-37(34)51-39)47-25-32-20-12-5-13-21-32/h2-21,33-41H,22-27H2,1H3,(H,42,43)/t33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1
InChIKeyHDTNXXJTZISFIN-SMZVEZEISA-N
XLogP5.33
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.81
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide with MolForge

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Related Compounds

N-[(3R,4R,5S,6R)-2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 45050683
[3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 561002
N-[(3R,4R,5S,6R)-2-ethoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 102583190
N-[(2S,3S,4R,5S,6R)-2,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 66860325
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 122699309
N-[(2S,4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 91612903
N-[(4R,5R)-2-phenoxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 146030326
N-[(1S,2R,3R,4R,5S)-3-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-5-(phenylmethoxyamino)-4-(phenylmethoxymethyl)cyclopentyl]acetamide
CID 11083576
[(2S,3R,4R,5R,6R)-3-acetamido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] benzoate
CID 91699496
N-[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3-amino-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-2-phenylmethoxy-6-(phenylmethoxymethyl)-4-prop-2-enoxyoxan-3-yl]acetamide
CID 11104904
N-[(2S,3S,4R,5R,6R)-2-[(2R,3R,4S,5R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-propan-2-yloxyoxan-3-yl]oxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-5-prop-2-enoxyoxan-3-yl]acetamide
CID 102388063
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 122392400) is N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](O[C@@H]2CO[C@@H](OCc3ccccc3)[C@@H]3O[C@@H]32)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is HDTNXXJTZISFIN-SMZVEZEISA-N. The full InChI is InChI=1S/C41H45NO9/c1-28(43)42-35-38(46-24-31-18-10-4-11-19-31)36(45-23-30-16-8-3-9-17-30)33(26-44-22-29-14-6-2-7-15-29)49-40(35)50-34-27-48-41(39-37(34)51-39)47-25-32-20-12-5-13-21-32/h2-21,33-41H,22-27H2,1H3,(H,42,43)/t33-,34-,35-,36-,37-,38-,39-,40+,41-/m1/s1.
What are the key properties of N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 695.81 g/mol, XLogP of 5.33, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-2-[[(1R,2R,5R,6R)-2-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-yl]oxy]-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 122392400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).