benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate

C41H75N7O8 — CID 146199225

About benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate

benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate (PubChem CID 146199225) has the molecular formula C41H75N7O8 and a molecular weight of 794.09 g/mol. Its IUPAC name is benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate.

Molecular Properties

• Compound Name: benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate
• PubChem CID: 146199225
• Molecular Formula: C41H75N7O8
• Molecular Weight: 794.09 g/mol
• Exact Mass: 793.57
• IUPAC Name: benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate
• SMILES: NCCCNCCCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1
• InChI: InChI=1S/C41H75N7O8/c42-22-12-25-45-26-15-29-53-33-41(34-54-30-20-37(49)46-27-13-23-43,35-55-31-21-38(50)47-28-14-24-44)48-39(51)18-10-5-3-1-2-4-6-11-19-40(52)56-32-36-16-8-7-9-17-36/h7-9,16-17,45H,1-6,10-15,18-35,42-44H2,(H,46,49)(H,47,50)(H,48,51)
• InChIKey: JVZHTQQUWIVWQH-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 231.38 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.09
LogP ≤ 5	2.57
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 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate?

The IUPAC name of benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate (CID 146199225) is benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate.

What is the SMILES notation for benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate?

The canonical SMILES for benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate is NCCCNCCCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)OCc1ccccc1.

What is the InChIKey of benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate?

The InChIKey is JVZHTQQUWIVWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H75N7O8/c42-22-12-25-45-26-15-29-53-33-41(34-54-30-20-37(49)46-27-13-23-43,35-55-31-21-38(50)47-28-14-24-44)48-39(51)18-10-5-3-1-2-4-6-11-19-40(52)56-32-36-16-8-7-9-17-36/h7-9,16-17,45H,1-6,10-15,18-35,42-44H2,(H,46,49)(H,47,50)(H,48,51).

What are the key properties of benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate?

benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate has a molecular weight of 794.09 g/mol, XLogP of 2.57, 39 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 12-[[1-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-3-[3-(3-aminopropylamino)propoxy]propan-2-yl]amino]-12-oxododecanoate is sourced from PubChem (CID 146199225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).