[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate

C23H44N4O6S2 — CID 170111240

About [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate

[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 170111240) has the molecular formula C23H44N4O6S2 and a molecular weight of 536.76 g/mol. Its IUPAC name is [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 170111240
• Molecular Formula: C23H44N4O6S2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.27
• IUPAC Name: [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
• SMILES: CC#CCNC(=O)NCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC
• InChI: InChI=1S/C23H44N4O6S2/c1-5-6-10-25-21(28)26-11-7-8-14-32-20-34-35-23(2,3)9-15-33-22(29)27-13-17-31-19-18-30-16-12-24-4/h24H,7-20H2,1-4H3,(H,27,29)(H2,25,26,28)
• InChIKey: FRVRTVSFOLOLTC-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 119.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate (CID 170111240) is [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate is CC#CCNC(=O)NCCCCOCSSC(C)(C)CCOC(=O)NCCOCCOCCNC.

What is the InChIKey of [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is FRVRTVSFOLOLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O6S2/c1-5-6-10-25-21(28)26-11-7-8-14-32-20-34-35-23(2,3)9-15-33-22(29)27-13-17-31-19-18-30-16-12-24-4/h24H,7-20H2,1-4H3,(H,27,29)(H2,25,26,28).

What are the key properties of [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate?

[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 536.76 g/mol, XLogP of 2.59, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 170111240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).