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

C30H38N2O6 — CID 52941607

IUPAC4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide
SMILESCOC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C30H38N2O6/c1-35-20-25-28(34)29(37-19-22-13-14-23-10-5-6-11-24(23)18-22)27(32-26(33)12-7-16-31)30(38-25)36-17-15-21-8-3-2-4-9-21/h2-6,8-11,13-14,18,25,27-30,34H,7,12,15-17,19-20,31H2,1H3,(H,32,33)/t25-,27-,28-,29+,30+/m1/s1
InChIKeyGAGMNMVDVIUYOH-HRZHTRQKSA-N
MW522.64 g/mol
LogP2.94
Rot. Bonds13

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

4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide (PubChem CID 52941607) has the molecular formula C30H38N2O6 and a molecular weight of 522.64 g/mol. Its IUPAC name is 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide
PubChem CID52941607
Molecular FormulaC30H38N2O6
Molecular Weight522.64 g/mol
Exact Mass522.27
IUPAC Name4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide
SMILESCOC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O
InChIInChI=1S/C30H38N2O6/c1-35-20-25-28(34)29(37-19-22-13-14-23-10-5-6-11-24(23)18-22)27(32-26(33)12-7-16-31)30(38-25)36-17-15-21-8-3-2-4-9-21/h2-6,8-11,13-14,18,25,27-30,34H,7,12,15-17,19-20,31H2,1H3,(H,32,33)/t25-,27-,28-,29+,30+/m1/s1
InChIKeyGAGMNMVDVIUYOH-HRZHTRQKSA-N
XLogP2.94
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.64
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide?
The IUPAC name of 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide (CID 52941607) is 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide.
What is the SMILES notation for 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide?
The canonical SMILES for 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide is COC[C@H]1O[C@H](OCCc2ccccc2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc3ccccc3c2)[C@@H]1O.
What is the InChIKey of 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide?
The InChIKey is GAGMNMVDVIUYOH-HRZHTRQKSA-N. The full InChI is InChI=1S/C30H38N2O6/c1-35-20-25-28(34)29(37-19-22-13-14-23-10-5-6-11-24(23)18-22)27(32-26(33)12-7-16-31)30(38-25)36-17-15-21-8-3-2-4-9-21/h2-6,8-11,13-14,18,25,27-30,34H,7,12,15-17,19-20,31H2,1H3,(H,32,33)/t25-,27-,28-,29+,30+/m1/s1.
What are the key properties of 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide?
4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide has a molecular weight of 522.64 g/mol, XLogP of 2.94, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-6-(methoxymethyl)-4-(naphthalen-2-ylmethoxy)-2-(2-phenylethoxy)oxan-3-yl]butanamide is sourced from PubChem (CID 52941607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).