3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide

C28H56N2O6S2 — CID 154619326

About 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide

3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide (PubChem CID 154619326) has the molecular formula C28H56N2O6S2 and a molecular weight of 580.90 g/mol. Its IUPAC name is 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide
• PubChem CID: 154619326
• Molecular Formula: C28H56N2O6S2
• Molecular Weight: 580.90 g/mol
• Exact Mass: 580.36
• IUPAC Name: 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide
• SMILES: CC(C)/C=C/CNC(=O)CCOCCOCCO[C@@](C)(CCOCCOCCNC(C)C)SSC(C)(C)C
• InChI: InChI=1S/C28H56N2O6S2/c1-24(2)10-9-13-30-26(31)11-15-32-18-21-35-22-23-36-28(8,38-37-27(5,6)7)12-16-33-19-20-34-17-14-29-25(3)4/h9-10,24-25,29H,11-23H2,1-8H3,(H,30,31)/b10-9+/t28-/m1/s1
• InChIKey: RYCXLIPLCNESFW-AXJYFYFYSA-N
• XLogP: 5.07
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.90
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide?

The IUPAC name of 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide (CID 154619326) is 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide.

What is the SMILES notation for 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide?

The canonical SMILES for 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide is CC(C)/C=C/CNC(=O)CCOCCOCCO[C@@](C)(CCOCCOCCNC(C)C)SSC(C)(C)C.

What is the InChIKey of 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide?

The InChIKey is RYCXLIPLCNESFW-AXJYFYFYSA-N. The full InChI is InChI=1S/C28H56N2O6S2/c1-24(2)10-9-13-30-26(31)11-15-32-18-21-35-22-23-36-28(8,38-37-27(5,6)7)12-16-33-19-20-34-17-14-29-25(3)4/h9-10,24-25,29H,11-23H2,1-8H3,(H,30,31)/b10-9+/t28-/m1/s1.

What are the key properties of 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide?

3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide has a molecular weight of 580.90 g/mol, XLogP of 5.07, 25 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[(2R)-2-(tert-butyldisulfanyl)-4-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-yl]oxyethoxy]ethoxy]-N-[(E)-4-methylpent-2-enyl]propanamide is sourced from PubChem (CID 154619326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).