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

C29H35ClN2O6 — CID 52948630

IUPAC4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide
SMILESCOC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C29H35ClN2O6/c1-35-18-24-27(34)28(36-16-19-9-12-23(30)13-10-19)26(32-25(33)7-4-14-31)29(38-24)37-17-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,34H,4,7,14,16-18,31H2,1H3,(H,32,33)/t24-,26-,27-,28+,29+/m1/s1
InChIKeyDNXIUBYQOBCOCP-KMGUSPSJSA-N
MW543.06 g/mol
LogP3.55
Rot. Bonds12

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

4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide (PubChem CID 52948630) has the molecular formula C29H35ClN2O6 and a molecular weight of 543.06 g/mol. Its IUPAC name is 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide.

Molecular Properties

Compound Name4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide
PubChem CID52948630
Molecular FormulaC29H35ClN2O6
Molecular Weight543.06 g/mol
Exact Mass542.22
IUPAC Name4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide
SMILESCOC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O
InChIInChI=1S/C29H35ClN2O6/c1-35-18-24-27(34)28(36-16-19-9-12-23(30)13-10-19)26(32-25(33)7-4-14-31)29(38-24)37-17-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,34H,4,7,14,16-18,31H2,1H3,(H,32,33)/t24-,26-,27-,28+,29+/m1/s1
InChIKeyDNXIUBYQOBCOCP-KMGUSPSJSA-N
XLogP3.55
TPSA112.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.06
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)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)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide?
The IUPAC name of 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide (CID 52948630) is 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide.
What is the SMILES notation for 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide?
The canonical SMILES for 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide is COC[C@H]1O[C@H](OCc2ccc3ccccc3c2)[C@H](NC(=O)CCCN)[C@H](OCc2ccc(Cl)cc2)[C@@H]1O.
What is the InChIKey of 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide?
The InChIKey is DNXIUBYQOBCOCP-KMGUSPSJSA-N. The full InChI is InChI=1S/C29H35ClN2O6/c1-35-18-24-27(34)28(36-16-19-9-12-23(30)13-10-19)26(32-25(33)7-4-14-31)29(38-24)37-17-20-8-11-21-5-2-3-6-22(21)15-20/h2-3,5-6,8-13,15,24,26-29,34H,4,7,14,16-18,31H2,1H3,(H,32,33)/t24-,26-,27-,28+,29+/m1/s1.
What are the key properties of 4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide?
4-amino-N-[(2S,3R,4S,5S,6R)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide has a molecular weight of 543.06 g/mol, XLogP of 3.55, 12 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)-4-[(4-chlorophenyl)methoxy]-5-hydroxy-6-(methoxymethyl)-2-(naphthalen-2-ylmethoxy)oxan-3-yl]butanamide is sourced from PubChem (CID 52948630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).