[5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C84H129N8O39P — CID 162072177

About [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 162072177) has the molecular formula C84H129N8O39P and a molecular weight of 1905.95 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 162072177
• Molecular Formula: C84H129N8O39P
• Molecular Weight: 1905.95 g/mol
• Exact Mass: 1904.81
• IUPAC Name: [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: C#CCCOP(Oc1ccc(C(=O)NC(COCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCOCCOC2OC(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/C84H129N8O39P/c1-18-19-30-121-132(92(49(2)3)50(4)5)131-64-22-20-63(21-23-64)80(108)91-84(46-112-31-24-68(105)85-27-34-109-37-40-115-81-71(88-51(6)93)77(125-60(15)102)74(122-57(12)99)65(128-81)43-118-54(9)96,47-113-32-25-69(106)86-28-35-110-38-41-116-82-72(89-52(7)94)78(126-61(16)103)75(123-58(13)100)66(129-82)44-119-55(10)97)48-114-33-26-70(107)87-29-36-111-39-42-117-83-73(90-53(8)95)79(127-62(17)104)76(124-59(14)101)67(130-83)45-120-56(11)98/h1,20-23,49-50,65-67,71-79,81-83H,19,24-48H2,2-17H3,(H,85,105)(H,86,106)(H,87,107)(H,88,93)(H,89,94)(H,90,95)(H,91,108)
• InChIKey: FJSKCQYGWCHZOQ-UHFFFAOYSA-N
• XLogP: -0.44
• TPSA: 572.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 40
• Rotatable Bonds: 61
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1905.95
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	7
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 162072177) is [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is C#CCCOP(Oc1ccc(C(=O)NC(COCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)(COCCC(=O)NCCOCCOC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2NC(C)=O)COCCC(=O)NCCOCCOC2OC(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-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is FJSKCQYGWCHZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H129N8O39P/c1-18-19-30-121-132(92(49(2)3)50(4)5)131-64-22-20-63(21-23-64)80(108)91-84(46-112-31-24-68(105)85-27-34-109-37-40-115-81-71(88-51(6)93)77(125-60(15)102)74(122-57(12)99)65(128-81)43-118-54(9)96,47-113-32-25-69(106)86-28-35-110-38-41-116-82-72(89-52(7)94)78(126-61(16)103)75(123-58(13)100)66(129-82)44-119-55(10)97)48-114-33-26-70(107)87-29-36-111-39-42-117-83-73(90-53(8)95)79(127-62(17)104)76(124-59(14)101)67(130-83)45-120-56(11)98/h1,20-23,49-50,65-67,71-79,81-83H,19,24-48H2,2-17H3,(H,85,105)(H,86,106)(H,87,107)(H,88,93)(H,89,94)(H,90,95)(H,91,108).

What are the key properties of [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1905.95 g/mol, XLogP of -0.44, 61 rotatable bonds, 7 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[3-[3-[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropoxy]methyl]-2-[[4-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxybenzoyl]amino]propoxy]propanoylamino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 162072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).