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

C32H36N2O5S — CID 11548587

IUPAC3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C32H36N2O5S/c1-40-32-29(34-28(35)14-15-33)31(38-19-22-11-13-24-7-3-5-9-26(24)17-22)30(36)27(39-32)20-37-18-21-10-12-23-6-2-4-8-25(23)16-21/h2-13,16-17,27,29-32,36H,14-15,18-20,33H2,1H3,(H,34,35)/t27-,29-,30-,31+,32+/m1/s1
InChIKeyMUHCKMPUSDXVPC-VXEMTOTPSA-N
MW560.72 g/mol
LogP4.38
Rot. Bonds11

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

3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide (PubChem CID 11548587) has the molecular formula C32H36N2O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
PubChem CID11548587
Molecular FormulaC32H36N2O5S
Molecular Weight560.72 g/mol
Exact Mass560.23
IUPAC Name3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide
SMILESCS[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[C@@H](O)[C@@H](OCc2ccc3ccccc3c2)[C@H]1NC(=O)CCN
InChIInChI=1S/C32H36N2O5S/c1-40-32-29(34-28(35)14-15-33)31(38-19-22-11-13-24-7-3-5-9-26(24)17-22)30(36)27(39-32)20-37-18-21-10-12-23-6-2-4-8-25(23)16-21/h2-13,16-17,27,29-32,36H,14-15,18-20,33H2,1H3,(H,34,35)/t27-,29-,30-,31+,32+/m1/s1
InChIKeyMUHCKMPUSDXVPC-VXEMTOTPSA-N
XLogP4.38
TPSA103.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 54.38
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)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)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-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide (CID 11548587) is 3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)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-(naphthalen-2-ylmethoxymethyl)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-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide is CS[C@@H]1O[C@H](COCc2ccc3ccccc3c2)[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-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
The InChIKey is MUHCKMPUSDXVPC-VXEMTOTPSA-N. The full InChI is InChI=1S/C32H36N2O5S/c1-40-32-29(34-28(35)14-15-33)31(38-19-22-11-13-24-7-3-5-9-26(24)17-22)30(36)27(39-32)20-37-18-21-10-12-23-6-2-4-8-25(23)16-21/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-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide?
3-amino-N-[(2S,3R,4S,5S,6R)-5-hydroxy-2-methylsulfanyl-4-(naphthalen-2-ylmethoxy)-6-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide has a molecular weight of 560.72 g/mol, XLogP of 4.38, 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-(naphthalen-2-ylmethoxymethyl)oxan-3-yl]propanamide is sourced from PubChem (CID 11548587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).