benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate

C40H65N7O12 — CID 168888452

About benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate

benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate (PubChem CID 168888452) has the molecular formula C40H65N7O12 and a molecular weight of 836.00 g/mol. Its IUPAC name is benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 168888452
• Molecular Formula: C40H65N7O12
• Molecular Weight: 836.00 g/mol
• Exact Mass: 835.47
• IUPAC Name: benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate
• SMILES: CC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(C)=O)(COCCC(=O)NCCCNC(C)=O)NC(=O)CCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C40H65N7O12/c1-31(48)41-18-8-21-44-35(51)15-24-56-28-40(29-57-25-16-36(52)45-22-9-19-42-32(2)49,30-58-26-17-37(53)46-23-10-20-43-33(3)50)47-38(54)13-7-14-39(55)59-27-34-11-5-4-6-12-34/h4-6,11-12H,7-10,13-30H2,1-3H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H,47,54)
• InChIKey: WBJGOBYXRAFBNF-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 257.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 34
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.00
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate (CID 168888452) is benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate is CC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCNC(C)=O)(COCCC(=O)NCCCNC(C)=O)NC(=O)CCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

The InChIKey is WBJGOBYXRAFBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H65N7O12/c1-31(48)41-18-8-21-44-35(51)15-24-56-28-40(29-57-25-16-36(52)45-22-9-19-42-32(2)49,30-58-26-17-37(53)46-23-10-20-43-33(3)50)47-38(54)13-7-14-39(55)59-27-34-11-5-4-6-12-34/h4-6,11-12H,7-10,13-30H2,1-3H3,(H,41,48)(H,42,49)(H,43,50)(H,44,51)(H,45,52)(H,46,53)(H,47,54).

What are the key properties of benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate?

benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate has a molecular weight of 836.00 g/mol, XLogP of -0.10, 34 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 5-[[1,3-bis[3-(3-acetamidopropylamino)-3-oxopropoxy]-2-[[3-(3-acetamidopropylamino)-3-oxopropoxy]methyl]propan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 168888452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).