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

C28H33ClN2O5S — CID 11642413

IUPAC3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C28H33ClN2O5S/c1-37-28-25(31-24(32)12-13-30)27(35-16-19-6-9-20-4-2-3-5-21(20)14-19)26(33)23(36-28)17-34-15-18-7-10-22(29)11-8-18/h2-11,14,23,25-28,33H,12-13,15-17,30H2,1H3,(H,31,32)/t23-,25-,26-,27+,28+/m1/s1
InChIKeyYESYBWIRYWKZCG-MGDFUXISSA-N
MW545.10 g/mol
LogP3.88
Rot. Bonds11

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

3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide (PubChem CID 11642413) has the molecular formula C28H33ClN2O5S and a molecular weight of 545.10 g/mol. Its IUPAC name is 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
PubChem CID11642413
Molecular FormulaC28H33ClN2O5S
Molecular Weight545.10 g/mol
Exact Mass544.18
IUPAC Name3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C28H33ClN2O5S/c1-37-28-25(31-24(32)12-13-30)27(35-16-19-6-9-20-4-2-3-5-21(20)14-19)26(33)23(36-28)17-34-15-18-7-10-22(29)11-8-18/h2-11,14,23,25-28,33H,12-13,15-17,30H2,1H3,(H,31,32)/t23-,25-,26-,27+,28+/m1/s1
InChIKeyYESYBWIRYWKZCG-MGDFUXISSA-N
XLogP3.88
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.10
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide (CID 11642413) is 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide is CS[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN.
What is the InChIKey of 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
The InChIKey is YESYBWIRYWKZCG-MGDFUXISSA-N. The full InChI is InChI=1S/C28H33ClN2O5S/c1-37-28-25(31-24(32)12-13-30)27(35-16-19-6-9-20-4-2-3-5-21(20)14-19)26(33)23(36-28)17-34-15-18-7-10-22(29)11-8-18/h2-11,14,23,25-28,33H,12-13,15-17,30H2,1H3,(H,31,32)/t23-,25-,26-,27+,28+/m1/s1.
What are the key properties of 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide?
3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide has a molecular weight of 545.10 g/mol, XLogP of 3.88, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2S,3R,4S,5S,6R)-6-[(4-chlorophenyl)methoxymethyl]-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)oxan-3-yl]propanamide is sourced from PubChem (CID 11642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).