[5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C95H152N11O39P — CID 139428089

About [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 139428089) has the molecular formula C95H152N11O39P and a molecular weight of 2103.27 g/mol. Its IUPAC name is [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 139428089
• Molecular Formula: C95H152N11O39P
• Molecular Weight: 2103.27 g/mol
• Exact Mass: 2102.00
• IUPAC Name: [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: CCCOP(Oc1ccc(C(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)cc1)N(C(C)C)C(C)C
• InChI: InChI=1S/C95H152N11O39P/c1-18-44-135-146(106(57(2)3)58(4)5)145-72-33-31-71(32-34-72)91(125)105-95(54-126-48-35-79(122)99-41-25-38-96-76(119)28-19-22-45-129-92-82(102-59(6)107)88(139-68(15)116)85(136-65(12)113)73(142-92)51-132-62(9)110,55-127-49-36-80(123)100-42-26-39-97-77(120)29-20-23-46-130-93-83(103-60(7)108)89(140-69(16)117)86(137-66(13)114)74(143-93)52-133-63(10)111)56-128-50-37-81(124)101-43-27-40-98-78(121)30-21-24-47-131-94-84(104-61(8)109)90(141-70(17)118)87(138-67(14)115)75(144-94)53-134-64(11)112/h31-34,57-58,73-75,82-90,92-94H,18-30,35-56H2,1-17H3,(H,96,119)(H,97,120)(H,98,121)(H,99,122)(H,100,123)(H,101,124)(H,102,107)(H,103,108)(H,104,109)(H,105,125)
• InChIKey: YTZKBXBUFPOAQL-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 632.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 40
• Rotatable Bonds: 70
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.27
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	40

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-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 139428089) is [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is CCCOP(Oc1ccc(C(=O)NC(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)cc1)N(C(C)C)C(C)C.

What is the InChIKey of [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is YTZKBXBUFPOAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H152N11O39P/c1-18-44-135-146(106(57(2)3)58(4)5)145-72-33-31-71(32-34-72)91(125)105-95(54-126-48-35-79(122)99-41-25-38-96-76(119)28-19-22-45-129-92-82(102-59(6)107)88(139-68(15)116)85(136-65(12)113)73(142-92)51-132-62(9)110,55-127-49-36-80(123)100-42-26-39-97-77(120)29-20-23-46-130-93-83(103-60(7)108)89(140-69(16)117)86(137-66(13)114)74(143-93)52-133-63(10)111)56-128-50-37-81(124)101-43-27-40-98-78(121)30-21-24-47-131-94-84(104-61(8)109)90(141-70(17)118)87(138-67(14)115)75(144-94)53-134-64(11)112/h31-34,57-58,73-75,82-90,92-94H,18-30,35-56H2,1-17H3,(H,96,119)(H,97,120)(H,98,121)(H,99,122)(H,100,123)(H,101,124)(H,102,107)(H,103,108)(H,104,109)(H,105,125).

What are the key properties of [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2103.27 g/mol, XLogP of 1.92, 70 rotatable bonds, 10 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[5-[3-[3-[3-[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]-2-[[4-[[di(propan-2-yl)amino]-propoxyphosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 139428089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).