3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide

C27H45N3O7S2 — CID 155048586

About 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide

3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide (PubChem CID 155048586) has the molecular formula C27H45N3O7S2 and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide
• PubChem CID: 155048586
• Molecular Formula: C27H45N3O7S2
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.27
• IUPAC Name: 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide
• SMILES: CNCCOCCOCCC(=O)Nc1cccc(OCC(OCCOCC(=O)NC/C=C/C(C)C)SSC)c1
• InChI: InChI=1S/C27H45N3O7S2/c1-22(2)7-6-11-29-26(32)20-35-17-18-36-27(39-38-4)21-37-24-9-5-8-23(19-24)30-25(31)10-13-33-15-16-34-14-12-28-3/h5-9,19,22,27-28H,10-18,20-21H2,1-4H3,(H,29,32)(H,30,31)/b7-6+
• InChIKey: IXOGLJOMOCOTIA-VOTSOKGWSA-N
• XLogP: 3.35
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	3.35
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide?

The IUPAC name of 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide (CID 155048586) is 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide.

What is the SMILES notation for 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide?

The canonical SMILES for 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide is CNCCOCCOCCC(=O)Nc1cccc(OCC(OCCOCC(=O)NC/C=C/C(C)C)SSC)c1.

What is the InChIKey of 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide?

The InChIKey is IXOGLJOMOCOTIA-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H45N3O7S2/c1-22(2)7-6-11-29-26(32)20-35-17-18-36-27(39-38-4)21-37-24-9-5-8-23(19-24)30-25(31)10-13-33-15-16-34-14-12-28-3/h5-9,19,22,27-28H,10-18,20-21H2,1-4H3,(H,29,32)(H,30,31)/b7-6+.

What are the key properties of 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide?

3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide has a molecular weight of 587.81 g/mol, XLogP of 3.35, 24 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(methylamino)ethoxy]ethoxy]-N-[3-[2-(methyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]propanamide is sourced from PubChem (CID 155048586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).