4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide

C62H92N10O16 — CID 142559551

About 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide

4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide (PubChem CID 142559551) has the molecular formula C62H92N10O16 and a molecular weight of 1233.47 g/mol. Its IUPAC name is 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide.

Molecular Properties

• Compound Name: 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
• PubChem CID: 142559551
• Molecular Formula: C62H92N10O16
• Molecular Weight: 1233.47 g/mol
• Exact Mass: 1232.67
• IUPAC Name: 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide
• SMILES: CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C62H92N10O16/c1-5-12-61(82)72-62(43-83-40-28-58(79)66-34-9-31-63-55(76)13-6-37-86-52-22-16-49(17-23-52)69-46(2)73,44-84-41-29-59(80)67-35-10-32-64-56(77)14-7-38-87-53-24-18-50(19-25-53)70-47(3)74)45-85-42-30-60(81)68-36-11-33-65-57(78)15-8-39-88-54-26-20-51(21-27-54)71-48(4)75/h16-27H,5-15,28-45H2,1-4H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,73)(H,70,74)(H,71,75)(H,72,82)
• InChIKey: BNKVMOCZDCGPJC-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 346.38 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1233.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide?

The IUPAC name of 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide (CID 142559551) is 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide.

What is the SMILES notation for 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide?

The canonical SMILES for 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide is CCCC(=O)NC(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)(COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1)COCCC(=O)NCCCNC(=O)CCCOc1ccc(NC(C)=O)cc1.

What is the InChIKey of 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide?

The InChIKey is BNKVMOCZDCGPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H92N10O16/c1-5-12-61(82)72-62(43-83-40-28-58(79)66-34-9-31-63-55(76)13-6-37-86-52-22-16-49(17-23-52)69-46(2)73,44-84-41-29-59(80)67-35-10-32-64-56(77)14-7-38-87-53-24-18-50(19-25-53)70-47(3)74)45-85-42-30-60(81)68-36-11-33-65-57(78)15-8-39-88-54-26-20-51(21-27-54)71-48(4)75/h16-27H,5-15,28-45H2,1-4H3,(H,63,76)(H,64,77)(H,65,78)(H,66,79)(H,67,80)(H,68,81)(H,69,73)(H,70,74)(H,71,75)(H,72,82).

What are the key properties of 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide?

4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide has a molecular weight of 1233.47 g/mol, XLogP of 4.18, 48 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-acetamidophenoxy)-N-[3-[3-[3-[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[4-(4-acetamidophenoxy)butanoylamino]propylamino]-3-oxopropoxy]methyl]-2-(butanoylamino)propoxy]propanoylamino]propyl]butanamide is sourced from PubChem (CID 142559551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).