[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate

C26H49N3O7S2 — CID 155048652

About [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate

[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 155048652) has the molecular formula C26H49N3O7S2 and a molecular weight of 579.83 g/mol. Its IUPAC name is [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 155048652
• Molecular Formula: C26H49N3O7S2
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.30
• IUPAC Name: [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
• SMILES: CNCCOCCOCCNC(=O)OCCC(C)(C)SSC(C)OCCCCOC(=O)NCC#CC(C)C
• InChI: InChI=1S/C26H49N3O7S2/c1-22(2)10-9-12-28-24(30)35-16-8-7-15-34-23(3)37-38-26(4,5)11-17-36-25(31)29-14-19-33-21-20-32-18-13-27-6/h22-23,27H,7-8,11-21H2,1-6H3,(H,28,30)(H,29,31)
• InChIKey: JBBBXAKXEKUTTE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate (CID 155048652) is [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate is CNCCOCCOCCNC(=O)OCCC(C)(C)SSC(C)OCCCCOC(=O)NCC#CC(C)C.

What is the InChIKey of [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is JBBBXAKXEKUTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N3O7S2/c1-22(2)10-9-12-28-24(30)35-16-8-7-15-34-23(3)37-38-26(4,5)11-17-36-25(31)29-14-19-33-21-20-32-18-13-27-6/h22-23,27H,7-8,11-21H2,1-6H3,(H,28,30)(H,29,31).

What are the key properties of [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 579.83 g/mol, XLogP of 4.04, 22 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 155048652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).