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

C22H49N3O3S2 — CID 163281715

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

N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen (PubChem CID 163281715) has the molecular formula C22H49N3O3S2 and a molecular weight of 467.79 g/mol. Its IUPAC name is N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
• PubChem CID: 163281715
• Molecular Formula: C22H49N3O3S2
• Molecular Weight: 467.79 g/mol
• Exact Mass: 467.32
• IUPAC Name: N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen
• SMILES: CC(C)C#CCNC(=O)CCOCCOCCNC(SSCCNC(C)C)C(C)C.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C22H43N3O3S2.3H2/c1-18(2)8-7-10-24-21(26)9-13-27-15-16-28-14-11-25-22(19(3)4)30-29-17-12-23-20(5)6;;;/h18-20,22-23,25H,9-17H2,1-6H3,(H,24,26);3*1H
• InChIKey: HIHIETFCDNXLSV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 71.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.79
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

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]propyl]amino]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]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen (CID 163281715) is N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]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]propyl]amino]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]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen is CC(C)C#CCNC(=O)CCOCCOCCNC(SSCCNC(C)C)C(C)C.[H][H].[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]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen?

The InChIKey is HIHIETFCDNXLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O3S2.3H2/c1-18(2)8-7-10-24-21(26)9-13-27-15-16-28-14-11-25-22(19(3)4)30-29-17-12-23-20(5)6;;;/h18-20,22-23,25H,9-17H2,1-6H3,(H,24,26);3*1H.

What are the key properties of N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen?

N-(4-methylpent-2-ynyl)-3-[2-[2-[[2-methyl-1-[2-(propan-2-ylamino)ethyldisulfanyl]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen has a molecular weight of 467.79 g/mol, XLogP of 3.87, 18 rotatable bonds, 3 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]propyl]amino]ethoxy]ethoxy]propanamide;molecular hydrogen is sourced from PubChem (CID 163281715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).