N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide

C32H55N3O7S2 — CID 155048741

About N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide

N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide (PubChem CID 155048741) has the molecular formula C32H55N3O7S2 and a molecular weight of 657.94 g/mol. Its IUPAC name is N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide.

Molecular Properties

• Compound Name: N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
• PubChem CID: 155048741
• Molecular Formula: C32H55N3O7S2
• Molecular Weight: 657.94 g/mol
• Exact Mass: 657.35
• IUPAC Name: N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide
• SMILES: CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)SSC(C)(C)C
• InChI: InChI=1S/C32H55N3O7S2/c1-25(2)10-9-14-34-30(37)23-40-20-21-41-31(43-44-32(5,6)7)24-42-28-12-8-11-27(22-28)35-29(36)13-16-38-18-19-39-17-15-33-26(3)4/h8-12,22,25-26,31,33H,13-21,23-24H2,1-7H3,(H,34,37)(H,35,36)/b10-9+
• InChIKey: KZFIOYAVIQRWOS-MDZDMXLPSA-N
• XLogP: 5.29
• TPSA: 116.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	5.29
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 N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide?

The IUPAC name of N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide (CID 155048741) is N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide.

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

The canonical SMILES for N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide is CC(C)/C=C/CNC(=O)COCCOC(COc1cccc(NC(=O)CCOCCOCCNC(C)C)c1)SSC(C)(C)C.

What is the InChIKey of N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide?

The InChIKey is KZFIOYAVIQRWOS-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H55N3O7S2/c1-25(2)10-9-14-34-30(37)23-40-20-21-41-31(43-44-32(5,6)7)24-42-28-12-8-11-27(22-28)35-29(36)13-16-38-18-19-39-17-15-33-26(3)4/h8-12,22,25-26,31,33H,13-21,23-24H2,1-7H3,(H,34,37)(H,35,36)/b10-9+.

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

N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide has a molecular weight of 657.94 g/mol, XLogP of 5.29, 25 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(tert-butyldisulfanyl)-2-[2-[2-[[(E)-4-methylpent-2-enyl]amino]-2-oxoethoxy]ethoxy]ethoxy]phenyl]-3-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 155048741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).