[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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate

C96H151N12O39P — CID 134314816

About [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate

[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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate (PubChem CID 134314816) has the molecular formula C96H151N12O39P and a molecular weight of 2128.28 g/mol. Its IUPAC name is [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate
• PubChem CID: 134314816
• Molecular Formula: C96H151N12O39P
• Molecular Weight: 2128.28 g/mol
• Exact Mass: 2126.99
• IUPAC Name: [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate
• SMILES: CC(=O)CNC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(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)NC(=O)c2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C96H151N12O39P/c1-58(2)108(59(3)4)148(137-47-23-37-97)147-73-32-30-72(31-33-73)92(127)107-96(56-129-49-35-81(125)102-42-25-39-99-78(122)28-18-21-45-132-94-84(105-61(6)110)90(142-70(15)119)87(139-67(12)116)75(145-94)53-135-64(9)113,57-130-50-36-82(126)103-43-26-40-100-79(123)29-19-22-46-133-95-85(106-62(7)111)91(143-71(16)120)88(140-68(13)117)76(146-95)54-136-65(10)114)55-128-48-34-80(124)101-41-24-38-98-77(121)27-17-20-44-131-93-83(104-51-60(5)109)89(141-69(14)118)86(138-66(11)115)74(144-93)52-134-63(8)112/h30-33,58-59,74-76,83-91,93-95,104H,17-29,34-36,38-57H2,1-16H3,(H,98,121)(H,99,122)(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,105,110)(H,106,111)(H,107,127)
• InChIKey: FAWWQDQXQUOTSE-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 656.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 42
• Rotatable Bonds: 72
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.28
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

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 [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate (CID 134314816) is [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate is CC(=O)CNC1C(OCCCCC(=O)NCCCNC(=O)CCOCC(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)NC(=O)c2ccc(OP(OCCC#N)N(C(C)C)C(C)C)cc2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

The InChIKey is FAWWQDQXQUOTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H151N12O39P/c1-58(2)108(59(3)4)148(137-47-23-37-97)147-73-32-30-72(31-33-73)92(127)107-96(56-129-49-35-81(125)102-42-25-39-99-78(122)28-18-21-45-132-94-84(105-61(6)110)90(142-70(15)119)87(139-67(12)116)75(145-94)53-135-64(9)113,57-130-50-36-82(126)103-43-26-40-100-79(123)29-19-22-46-133-95-85(106-62(7)111)91(143-71(16)120)88(140-68(13)117)76(146-95)54-136-65(10)114)55-128-48-34-80(124)101-41-24-38-98-77(121)27-17-20-44-131-93-83(104-51-60(5)109)89(141-69(14)118)86(138-66(11)115)74(144-93)52-134-63(8)112/h30-33,58-59,74-76,83-91,93-95,104H,17-29,34-36,38-57H2,1-16H3,(H,98,121)(H,99,122)(H,100,123)(H,101,124)(H,102,125)(H,103,126)(H,105,110)(H,106,111)(H,107,127).

What are the key properties of [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate?

[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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate has a molecular weight of 2128.28 g/mol, XLogP of 1.47, 72 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4-diacetyloxy-5-(2-oxopropylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134314816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).