3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide

C52H72N6O9 — CID 176686647

About 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide

3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (PubChem CID 176686647) has the molecular formula C52H72N6O9 and a molecular weight of 925.18 g/mol. Its IUPAC name is 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
• PubChem CID: 176686647
• Molecular Formula: C52H72N6O9
• Molecular Weight: 925.18 g/mol
• Exact Mass: 924.54
• IUPAC Name: 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide
• SMILES: C=C/C=C(\C=C)CNC(=O)C(c1ccc(OC)cc1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCC/C(N)=C/NCCOCCOc2ccc(NC=O)cc2)cc1)C1CC1
• InChI: InChI=1S/C52H72N6O9/c1-5-9-41(6-2)38-55-52(61)51(43-13-21-47(62-4)22-14-43)58(46-17-18-46)50(60)25-12-42-10-19-48(20-11-42)66-30-8-7-28-57(3)29-33-65-35-34-63-31-26-44(53)39-54-27-32-64-36-37-67-49-23-15-45(16-24-49)56-40-59/h5-6,9-11,13-16,19-24,39-40,46,51,54H,1-2,7-8,12,17-18,25-38,53H2,3-4H3,(H,55,61)(H,56,59)/b41-9+,44-39-
• InChIKey: QEZYYLUGOJEJLH-VWJDWECCSA-N
• XLogP: 6.34
• TPSA: 175.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.18
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?

The IUPAC name of 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide (CID 176686647) is 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide.

What is the SMILES notation for 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?

The canonical SMILES for 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is C=C/C=C(\C=C)CNC(=O)C(c1ccc(OC)cc1)N(C(=O)CCc1ccc(OCCCCN(C)CCOCCOCC/C(N)=C/NCCOCCOc2ccc(NC=O)cc2)cc1)C1CC1.

What is the InChIKey of 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?

The InChIKey is QEZYYLUGOJEJLH-VWJDWECCSA-N. The full InChI is InChI=1S/C52H72N6O9/c1-5-9-41(6-2)38-55-52(61)51(43-13-21-47(62-4)22-14-43)58(46-17-18-46)50(60)25-12-42-10-19-48(20-11-42)66-30-8-7-28-57(3)29-33-65-35-34-63-31-26-44(53)39-54-27-32-64-36-37-67-49-23-15-45(16-24-49)56-40-59/h5-6,9-11,13-16,19-24,39-40,46,51,54H,1-2,7-8,12,17-18,25-38,53H2,3-4H3,(H,55,61)(H,56,59)/b41-9+,44-39-.

What are the key properties of 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide?

3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide has a molecular weight of 925.18 g/mol, XLogP of 6.34, 37 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[2-[2-[(Z)-3-amino-4-[2-[2-(4-formamidophenoxy)ethoxy]ethylamino]but-3-enoxy]ethoxy]ethyl-methylamino]butoxy]phenyl]-N-cyclopropyl-N-[2-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-1-(4-methoxyphenyl)-2-oxoethyl]propanamide is sourced from PubChem (CID 176686647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).