N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen

C22H46N2O4S2 — CID 163281743

IUPACN-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
SMILESCC(C)C#CCNC(=O)CCOCCOCCOC(SSCCNC(C)C)C(C)C.[H][H].[H][H]
InChIInChI=1S/C22H42N2O4S2.2H2/c1-18(2)8-7-10-24-21(25)9-12-26-13-14-27-15-16-28-22(19(3)4)30-29-17-11-23-20(5)6;;/h18-20,22-23H,9-17H2,1-6H3,(H,24,25);2*1H
InChIKeyFBRIBUBPGXXNKN-UHFFFAOYSA-N
MW466.75 g/mol
LogP4.06
Rot. Bonds18

About N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen

N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen (PubChem CID 163281743) has the molecular formula C22H46N2O4S2 and a molecular weight of 466.75 g/mol. Its IUPAC name is N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen.

Molecular Properties

Compound NameN-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
PubChem CID163281743
Molecular FormulaC22H46N2O4S2
Molecular Weight466.75 g/mol
Exact Mass466.29
IUPAC NameN-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen
SMILESCC(C)C#CCNC(=O)CCOCCOCCOC(SSCCNC(C)C)C(C)C.[H][H].[H][H]
InChIInChI=1S/C22H42N2O4S2.2H2/c1-18(2)8-7-10-24-21(25)9-12-26-13-14-27-15-16-28-22(19(3)4)30-29-17-11-23-20(5)6;;/h18-20,22-23H,9-17H2,1-6H3,(H,24,25);2*1H
InChIKeyFBRIBUBPGXXNKN-UHFFFAOYSA-N
XLogP4.06
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.75
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-pent-2-ynylpropanamide
CID 169266997
3-[2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]-N-(4-methylpent-2-ynyl)propanamide
CID 167053736
N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
CID 163281715
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide;molecular hydrogen
CID 169266815
2-[2-[2-methyl-1-[2-(methylamino)ethyldisulfanyl]propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169266816
N-(4-methylpent-2-ynyl)-2-[2-[1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]acetamide
CID 162478707
[2-[2-[2-[3-(4-methylpent-2-ynylamino)-3-oxopropoxy]ethoxy]ethoxy]-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl] thiocyanate
CID 166562559
N-[2-[2-[2-(4-methylpent-2-ynoxy)ethoxy]ethoxy]ethyl]propan-2-amine;molecular hydrogen
CID 166554710
2-[2-[1-(methyldisulfanyl)propoxy]ethoxy]-N-(4-methylpent-2-ynyl)acetamide
CID 169267178
4-[1-[2-(1-iodoethylamino)ethyldisulfanyl]ethoxy]butyl N-(4-methylpent-2-ynyl)carbamate
CID 166807131
N-[2-[2-[2-[3-oxo-3-[2-(propan-2-ylamino)ethylamino]propoxy]ethoxy]ethoxy]ethyl]-3-sulfanylbutanamide
CID 167310634
N-ethyl-3-[3-(propan-2-ylamino)propoxy]propanamide
CID 62342053

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?
The IUPAC name of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen (CID 163281743) is N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen.
What is the SMILES notation for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?
The canonical SMILES for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen is CC(C)C#CCNC(=O)CCOCCOCCOC(SSCCNC(C)C)C(C)C.[H][H].[H][H].
What is the InChIKey of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?
The InChIKey is FBRIBUBPGXXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O4S2.2H2/c1-18(2)8-7-10-24-21(25)9-12-26-13-14-27-15-16-28-22(19(3)4)30-29-17-11-23-20(5)6;;/h18-20,22-23H,9-17H2,1-6H3,(H,24,25);2*1H.
What are the key properties of N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen?
N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen has a molecular weight of 466.75 g/mol, XLogP of 4.06, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-2-ynyl)-3-[2-[2-[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propoxy]ethoxy]ethoxy]propanamide;molecular hydrogen is sourced from PubChem (CID 163281743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).