N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C35H43NO5S — CID 146164298

IUPACN-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SC1CCCCC1
InChIInChI=1S/C35H43NO5S/c1-26(37)36-32-34(40-24-29-18-10-4-11-19-29)33(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)41-35(32)42-30-20-12-5-13-21-30/h2-4,6-11,14-19,30-35H,5,12-13,20-25H2,1H3,(H,36,37)/t31-,32-,33+,34-,35-/m1/s1
InChIKeyNSJIFAYUORKTSR-CKQPALCZSA-N
MW589.80 g/mol
LogP6.67
Rot. Bonds13

About N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 146164298) has the molecular formula C35H43NO5S and a molecular weight of 589.80 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID146164298
Molecular FormulaC35H43NO5S
Molecular Weight589.80 g/mol
Exact Mass589.29
IUPAC NameN-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SC1CCCCC1
InChIInChI=1S/C35H43NO5S/c1-26(37)36-32-34(40-24-29-18-10-4-11-19-29)33(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)41-35(32)42-30-20-12-5-13-21-30/h2-4,6-11,14-19,30-35H,5,12-13,20-25H2,1H3,(H,36,37)/t31-,32-,33+,34-,35-/m1/s1
InChIKeyNSJIFAYUORKTSR-CKQPALCZSA-N
XLogP6.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 146164298) is N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1SC1CCCCC1.
What is the InChIKey of N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is NSJIFAYUORKTSR-CKQPALCZSA-N. The full InChI is InChI=1S/C35H43NO5S/c1-26(37)36-32-34(40-24-29-18-10-4-11-19-29)33(39-23-28-16-8-3-9-17-28)31(25-38-22-27-14-6-2-7-15-27)41-35(32)42-30-20-12-5-13-21-30/h2-4,6-11,14-19,30-35H,5,12-13,20-25H2,1H3,(H,36,37)/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 589.80 g/mol, XLogP of 6.67, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R,6R)-2-cyclohexylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 146164298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).