[3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate

C25H52N2O5S2 — CID 159439451

About [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate

[3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate (PubChem CID 159439451) has the molecular formula C25H52N2O5S2 and a molecular weight of 524.83 g/mol. Its IUPAC name is [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate
• PubChem CID: 159439451
• Molecular Formula: C25H52N2O5S2
• Molecular Weight: 524.83 g/mol
• Exact Mass: 524.33
• IUPAC Name: [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate
• SMILES: CC(C)CCCOCCOCCNC(=O)OCCC(C)(C)SSC(C)OCCCCNC(C)C
• InChI: InChI=1S/C25H52N2O5S2/c1-21(2)11-10-15-29-19-20-30-18-14-27-24(28)32-17-12-25(6,7)34-33-23(5)31-16-9-8-13-26-22(3)4/h21-23,26H,8-20H2,1-7H3,(H,27,28)
• InChIKey: ZNRLVZRPSVDNOH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 78.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 23
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.83
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate?

The IUPAC name of [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate (CID 159439451) is [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate.

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

The canonical SMILES for [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate is CC(C)CCCOCCOCCNC(=O)OCCC(C)(C)SSC(C)OCCCCNC(C)C.

What is the InChIKey of [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate?

The InChIKey is ZNRLVZRPSVDNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52N2O5S2/c1-21(2)11-10-15-29-19-20-30-18-14-27-24(28)32-17-12-25(6,7)34-33-23(5)31-16-9-8-13-26-22(3)4/h21-23,26H,8-20H2,1-7H3,(H,27,28).

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

[3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate has a molecular weight of 524.83 g/mol, XLogP of 5.87, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 159439451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).