2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C33H44N2O9S — CID 11181284

IUPAC2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCC(SCCN1CCOc2c(OCC(=O)O)cccc21)(c1ccccc1)c1ccccc1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H27NO4S.C7H17NO5/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)32-18-16-27-15-17-30-25-22(27)13-8-14-23(25)31-19-24(28)29;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-14H,15-19H2,1H3,(H,28,29);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyPGSFVHDYNOMCIC-WZTVWXICSA-N
MW644.79 g/mol
LogP1.69
Rot. Bonds15

About 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 11181284) has the molecular formula C33H44N2O9S and a molecular weight of 644.79 g/mol. Its IUPAC name is 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID11181284
Molecular FormulaC33H44N2O9S
Molecular Weight644.79 g/mol
Exact Mass644.28
IUPAC Name2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCC(SCCN1CCOc2c(OCC(=O)O)cccc21)(c1ccccc1)c1ccccc1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H27NO4S.C7H17NO5/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)32-18-16-27-15-17-30-25-22(27)13-8-14-23(25)31-19-24(28)29;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-14H,15-19H2,1H3,(H,28,29);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKeyPGSFVHDYNOMCIC-WZTVWXICSA-N
XLogP1.69
TPSA172.18 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.79
LogP ≤ 51.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 11181284) is 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CC(SCCN1CCOc2c(OCC(=O)O)cccc21)(c1ccccc1)c1ccccc1.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is PGSFVHDYNOMCIC-WZTVWXICSA-N. The full InChI is InChI=1S/C26H27NO4S.C7H17NO5/c1-26(20-9-4-2-5-10-20,21-11-6-3-7-12-21)32-18-16-27-15-17-30-25-22(27)13-8-14-23(25)31-19-24(28)29;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-14H,15-19H2,1H3,(H,28,29);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 644.79 g/mol, XLogP of 1.69, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(1,1-diphenylethylsulfanyl)ethyl]-2,3-dihydro-1,4-benzoxazin-8-yl]oxy]acetic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 11181284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).