4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide

C57H95N9O8 — CID 176954086

About 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide

4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide (PubChem CID 176954086) has the molecular formula C57H95N9O8 and a molecular weight of 1034.44 g/mol. Its IUPAC name is 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide
• PubChem CID: 176954086
• Molecular Formula: C57H95N9O8
• Molecular Weight: 1034.44 g/mol
• Exact Mass: 1033.73
• IUPAC Name: 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide
• SMILES: [H]/N=C(\C)N(/C(=N/[H])C(C)C)C(C)CC1CCC(C)N1CCC(NC(=O)CCCCCCCCCCN(N)/C=C(\N)COCCOCCOCCOCCOCc1ccc(C(=O)N(C=O)CCC)cc1)c1ccccc1
• InChI: InChI=1S/C57H95N9O8/c1-7-29-63(44-67)57(69)51-25-23-49(24-26-51)42-73-38-36-71-34-32-70-33-35-72-37-39-74-43-52(59)41-64(61)30-18-13-11-9-8-10-12-17-21-55(68)62-54(50-19-15-14-16-20-50)28-31-65-46(4)22-27-53(65)40-47(5)66(48(6)58)56(60)45(2)3/h14-16,19-20,23-26,41,44-47,53-54,58,60H,7-13,17-18,21-22,27-40,42-43,59,61H2,1-6H3,(H,62,68)/b52-41-,58-48+,60-56+
• InChIKey: DHDSGOKNYPVZHS-DWUKBGNHSA-N
• XLogP: 8.58
• TPSA: 222.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 41
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.44
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide?

The IUPAC name of 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide (CID 176954086) is 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide.

What is the SMILES notation for 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide?

The canonical SMILES for 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide is [H]/N=C(\C)N(/C(=N/[H])C(C)C)C(C)CC1CCC(C)N1CCC(NC(=O)CCCCCCCCCCN(N)/C=C(\N)COCCOCCOCCOCCOCc1ccc(C(=O)N(C=O)CCC)cc1)c1ccccc1.

What is the InChIKey of 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide?

The InChIKey is DHDSGOKNYPVZHS-DWUKBGNHSA-N. The full InChI is InChI=1S/C57H95N9O8/c1-7-29-63(44-67)57(69)51-25-23-49(24-26-51)42-73-38-36-71-34-32-70-33-35-72-37-39-74-43-52(59)41-64(61)30-18-13-11-9-8-10-12-17-21-55(68)62-54(50-19-15-14-16-20-50)28-31-65-46(4)22-27-53(65)40-47(5)66(48(6)58)56(60)45(2)3/h14-16,19-20,23-26,41,44-47,53-54,58,60H,7-13,17-18,21-22,27-40,42-43,59,61H2,1-6H3,(H,62,68)/b52-41-,58-48+,60-56+.

What are the key properties of 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide?

4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide has a molecular weight of 1034.44 g/mol, XLogP of 8.58, 41 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[2-[(Z)-2-amino-3-[amino-[11-[[3-[2-[2-[ethanimidoyl(2-methylpropanimidoyl)amino]propyl]-5-methylpyrrolidin-1-yl]-1-phenylpropyl]amino]-11-oxoundecyl]amino]prop-2-enoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]-N-formyl-N-propylbenzamide is sourced from PubChem (CID 176954086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).