[5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate

C68H124N11O20P — CID 174183498

About [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate

[5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate (PubChem CID 174183498) has the molecular formula C68H124N11O20P and a molecular weight of 1446.77 g/mol. Its IUPAC name is [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate
• PubChem CID: 174183498
• Molecular Formula: C68H124N11O20P
• Molecular Weight: 1446.77 g/mol
• Exact Mass: 1445.88
• IUPAC Name: [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C68H124N11O20P/c1-51(2)79(52(3)4)100(96-43-25-35-71)95-42-21-16-15-20-36-72-58(84)27-17-13-11-9-10-12-14-18-29-63(89)78-68(48-90-44-30-60(86)73-37-23-33-69,49-91-45-31-61(87)74-38-24-34-70)50-92-46-32-62(88)76-40-26-39-75-59(85)28-19-22-41-93-67-64(77-53(5)80)66(98-56(8)83)65(97-55(7)82)57(99-67)47-94-54(6)81/h51-52,57,64-67H,9-34,36-50,69-70H2,1-8H3,(H,72,84)(H,73,86)(H,74,87)(H,75,85)(H,76,88)(H,77,80)(H,78,89)
• InChIKey: GFWXZVWSZZHAPE-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 426.28 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 62
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1446.77
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate (CID 174183498) is [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate is CC(=O)NC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(COCCC(=O)NCCCN)(COCCC(=O)NCCCN)NC(=O)CCCCCCCCCCC(=O)NCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate?

The InChIKey is GFWXZVWSZZHAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H124N11O20P/c1-51(2)79(52(3)4)100(96-43-25-35-71)95-42-21-16-15-20-36-72-58(84)27-17-13-11-9-10-12-14-18-29-63(89)78-68(48-90-44-30-60(86)73-37-23-33-69,49-91-45-31-61(87)74-38-24-34-70)50-92-46-32-62(88)76-40-26-39-75-59(85)28-19-22-41-93-67-64(77-53(5)80)66(98-56(8)83)65(97-55(7)82)57(99-67)47-94-54(6)81/h51-52,57,64-67H,9-34,36-50,69-70H2,1-8H3,(H,72,84)(H,73,86)(H,74,87)(H,75,85)(H,76,88)(H,77,80)(H,78,89).

What are the key properties of [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate has a molecular weight of 1446.77 g/mol, XLogP of 4.33, 62 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3,4-diacetyloxy-6-[5-[3-[3-[3-[3-(3-aminopropylamino)-3-oxopropoxy]-2-[[3-(3-aminopropylamino)-3-oxopropoxy]methyl]-2-[[12-[6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyhexylamino]-12-oxododecanoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 174183498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).