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

C28H34N2O5S — CID 52943613

IUPAC3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C28H34N2O5S/c1-36-28-25(30-24(31)13-14-29)27(34-17-20-11-12-21-9-5-6-10-22(21)15-20)26(32)23(35-28)18-33-16-19-7-3-2-4-8-19/h2-12,15,23,25-28,32H,13-14,16-18,29H2,1H3,(H,30,31)/t23-,25-,26-,27+,28+/m1/s1
InChIKeyDFJVQWUUBCNWOV-MGDFUXISSA-N
MW510.66 g/mol
LogP3.22
Rot. Bonds11

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

3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (PubChem CID 52943613) has the molecular formula C28H34N2O5S and a molecular weight of 510.66 g/mol. Its IUPAC name is 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
PubChem CID52943613
Molecular FormulaC28H34N2O5S
Molecular Weight510.66 g/mol
Exact Mass510.22
IUPAC Name3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C28H34N2O5S/c1-36-28-25(30-24(31)13-14-29)27(34-17-20-11-12-21-9-5-6-10-22(21)15-20)26(32)23(35-28)18-33-16-19-7-3-2-4-8-19/h2-12,15,23,25-28,32H,13-14,16-18,29H2,1H3,(H,30,31)/t23-,25-,26-,27+,28+/m1/s1
InChIKeyDFJVQWUUBCNWOV-MGDFUXISSA-N
XLogP3.22
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The IUPAC name of 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide (CID 52943613) is 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is CS[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN.
What is the InChIKey of 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
The InChIKey is DFJVQWUUBCNWOV-MGDFUXISSA-N. The full InChI is InChI=1S/C28H34N2O5S/c1-36-28-25(30-24(31)13-14-29)27(34-17-20-11-12-21-9-5-6-10-22(21)15-20)26(32)23(35-28)18-33-16-19-7-3-2-4-8-19/h2-12,15,23,25-28,32H,13-14,16-18,29H2,1H3,(H,30,31)/t23-,25-,26-,27+,28+/m1/s1.
What are the key properties of 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide?
3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide has a molecular weight of 510.66 g/mol, XLogP of 3.22, 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)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 52943613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).