4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate

C26H49N3O7S2 — CID 166807192

About 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate

4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate (PubChem CID 166807192) has the molecular formula C26H49N3O7S2 and a molecular weight of 579.83 g/mol. Its IUPAC name is 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate.

Molecular Properties

• Compound Name: 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate
• PubChem CID: 166807192
• Molecular Formula: C26H49N3O7S2
• Molecular Weight: 579.83 g/mol
• Exact Mass: 579.30
• IUPAC Name: 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate
• SMILES: CC#CCNC(=O)OCCCCOC(C)SSC(C)(C)CCOC(=O)NCCOCCOCCNC(C)C
• InChI: InChI=1S/C26H49N3O7S2/c1-7-8-12-28-24(30)35-16-10-9-15-34-23(4)37-38-26(5,6)11-17-36-25(31)29-14-19-33-21-20-32-18-13-27-22(2)3/h22-23,27H,9-21H2,1-6H3,(H,28,30)(H,29,31)
• InChIKey: NVNBROMKTSJQGY-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.83
LogP ≤ 5	4.19
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 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate?

The IUPAC name of 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate (CID 166807192) is 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate.

What is the SMILES notation for 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate?

The canonical SMILES for 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate is CC#CCNC(=O)OCCCCOC(C)SSC(C)(C)CCOC(=O)NCCOCCOCCNC(C)C.

What is the InChIKey of 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate?

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

What are the key properties of 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate?

4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate has a molecular weight of 579.83 g/mol, XLogP of 4.19, 23 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate is sourced from PubChem (CID 166807192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).