3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide

C32H36N2O6 — CID 46902023

IUPAC3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
SMILESCOC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C32H36N2O6/c1-37-20-27-30(36)31(38-18-21-10-12-23-6-2-4-8-25(23)16-21)29(34-28(35)14-15-33)32(40-27)39-19-22-11-13-24-7-3-5-9-26(24)17-22/h2-13,16-17,27,29-32,36H,14-15,18-20,33H2,1H3,(H,34,35)/t27-,29-,30-,31-,32-/m1/s1
InChIKeyZDULASPLGWWYKL-CYWWGENVSA-N
MW544.65 g/mol
LogP3.66
Rot. Bonds11

About 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide

3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide (PubChem CID 46902023) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
PubChem CID46902023
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
SMILESCOC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C32H36N2O6/c1-37-20-27-30(36)31(38-18-21-10-12-23-6-2-4-8-25(23)16-21)29(34-28(35)14-15-33)32(40-27)39-19-22-11-13-24-7-3-5-9-26(24)17-22/h2-13,16-17,27,29-32,36H,14-15,18-20,33H2,1H3,(H,34,35)/t27-,29-,30-,31-,32-/m1/s1
InChIKeyZDULASPLGWWYKL-CYWWGENVSA-N
XLogP3.66
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide (CID 46902023) is 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide is COC[C@H]1O[C@@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCN)[C@@H](OCc2ccc3ccccc3c2)[C@@H]1O.
What is the InChIKey of 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The InChIKey is ZDULASPLGWWYKL-CYWWGENVSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-37-20-27-30(36)31(38-18-21-10-12-23-6-2-4-8-25(23)16-21)29(34-28(35)14-15-33)32(40-27)39-19-22-11-13-24-7-3-5-9-26(24)17-22/h2-13,16-17,27,29-32,36H,14-15,18-20,33H2,1H3,(H,34,35)/t27-,29-,30-,31-,32-/m1/s1.
What are the key properties of 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide has a molecular weight of 544.65 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R,3R,4R,5S,6R)-5-hydroxy-6-(methoxymethyl)-2,4-bis(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide is sourced from PubChem (CID 46902023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).