3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide

C23H40N2O5S2 — CID 174104305

IUPAC3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCSS[C@H](C)COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1
InChIInChI=1S/C23H40N2O5S2/c1-19(2)24-9-6-11-27-13-15-29-16-14-28-12-10-25-23(26)21-7-5-8-22(17-21)30-18-20(3)32-31-4/h5,7-8,17,19-20,24H,6,9-16,18H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyXYNBEEZUWZIFTD-HXUWFJFHSA-N
MW488.72 g/mol
LogP3.63
Rot. Bonds20

About 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide

3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 174104305) has the molecular formula C23H40N2O5S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
PubChem CID174104305
Molecular FormulaC23H40N2O5S2
Molecular Weight488.72 g/mol
Exact Mass488.24
IUPAC Name3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
SMILESCSS[C@H](C)COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1
InChIInChI=1S/C23H40N2O5S2/c1-19(2)24-9-6-11-27-13-15-29-16-14-28-12-10-25-23(26)21-7-5-8-22(17-21)30-18-20(3)32-31-4/h5,7-8,17,19-20,24H,6,9-16,18H2,1-4H3,(H,25,26)/t20-/m1/s1
InChIKeyXYNBEEZUWZIFTD-HXUWFJFHSA-N
XLogP3.63
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.72
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-[(2S)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 174104303
3-[2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 169026191
N-[2-[2-[2-[3-(butan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]-3-(2-methylpropoxy)benzamide
CID 170145792
3-[2-(tert-butyldisulfanyl)-2-[2-(methylsulfanylmethoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide
CID 167289905
3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
3-[2-[2-[2-[4-(2-but-2-ynoxyethylamino)-4-oxobutoxy]ethoxy]ethoxy]-2-(methyldisulfanyl)ethoxy]-N-[2-(methylamino)ethyl]benzamide
CID 155048597
N-[3-(2-chloroethoxy)propyl]-3-propan-2-yloxybenzamide
CID 106307036
3-[2-(tert-butyldisulfanyl)-2-[2-(2-methylpropoxy)ethoxy]propoxy]-N-[2-[2-[2-[3-(methylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide;ethane
CID 166552125
N-(4-hydroxybutyl)-3-(2-methylpropoxy)benzamide
CID 106842963
3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 156841690
[2-[2-(2-methylpropoxy)ethoxy]-1-[3-[2-(propan-2-ylamino)ethylcarbamoyl]phenoxy]propan-2-yl] thiocyanate
CID 155048859
N-(3-butoxypropyl)-3-(difluoromethoxy)benzamide
CID 78785705

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide (CID 174104305) is 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide is CSS[C@H](C)COc1cccc(C(=O)NCCOCCOCCOCCCNC(C)C)c1.
What is the InChIKey of 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is XYNBEEZUWZIFTD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H40N2O5S2/c1-19(2)24-9-6-11-27-13-15-29-16-14-28-12-10-25-23(26)21-7-5-8-22(17-21)30-18-20(3)32-31-4/h5,7-8,17,19-20,24H,6,9-16,18H2,1-4H3,(H,25,26)/t20-/m1/s1.
What are the key properties of 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide?
3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 488.72 g/mol, XLogP of 3.63, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(methyldisulfanyl)propoxy]-N-[2-[2-[2-[3-(propan-2-ylamino)propoxy]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 174104305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).