[5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate

C83H136N9O39P — CID 130398391

About [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate

[5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate (PubChem CID 130398391) has the molecular formula C83H136N9O39P and a molecular weight of 1915.00 g/mol. Its IUPAC name is [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• PubChem CID: 130398391
• Molecular Formula: C83H136N9O39P
• Molecular Weight: 1915.00 g/mol
• Exact Mass: 1913.87
• IUPAC Name: [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate
• SMILES: C#CCCOP(OCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)CC1NC(C)=O)N(C(C)C)C(C)C
• InChI: InChI=1S/C83H136N9O39P/c1-17-18-27-122-132(92(50(2)3)51(4)5)123-45-41-115-37-36-114-35-34-113-33-32-109-28-23-72(106)91-64(80(108)86-25-30-111-38-42-116-81-65(87-52(6)93)46-66(124-58(12)99)67(129-81)47-119-55(9)96)20-22-71(105)90-63(79(107)85-26-31-112-40-44-118-83-74(89-54(8)95)78(128-62(16)103)76(126-60(14)101)69(131-83)49-121-57(11)98)19-21-70(104)84-24-29-110-39-43-117-82-73(88-53(7)94)77(127-61(15)102)75(125-59(13)100)68(130-82)48-120-56(10)97/h1,50-51,63-69,73-78,81-83H,18-49H2,2-16H3,(H,84,104)(H,85,107)(H,86,108)(H,87,93)(H,88,94)(H,89,95)(H,90,105)(H,91,106)
• InChIKey: BNLIXTXBJLFRTD-UHFFFAOYSA-N
• XLogP: -1.75
• TPSA: 584.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 67
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1915.00
LogP ≤ 5	-1.75
H-Bond Donors ≤ 5	8
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-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate (CID 130398391) is [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate is C#CCCOP(OCCOCCOCCOCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O)C(=O)NCCOCCOC1OC(COC(C)=O)C(OC(C)=O)CC1NC(C)=O)N(C(C)C)C(C)C.

What is the InChIKey of [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

The InChIKey is BNLIXTXBJLFRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H136N9O39P/c1-17-18-27-122-132(92(50(2)3)51(4)5)123-45-41-115-37-36-114-35-34-113-33-32-109-28-23-72(106)91-64(80(108)86-25-30-111-38-42-116-81-65(87-52(6)93)46-66(124-58(12)99)67(129-81)47-119-55(9)96)20-22-71(105)90-63(79(107)85-26-31-112-40-44-118-83-74(89-54(8)95)78(128-62(16)103)76(126-60(14)101)69(131-83)49-121-57(11)98)19-21-70(104)84-24-29-110-39-43-117-82-73(88-53(7)94)77(127-61(15)102)75(125-59(13)100)68(130-82)48-120-56(10)97/h1,50-51,63-69,73-78,81-83H,18-49H2,2-16H3,(H,84,104)(H,85,107)(H,86,108)(H,87,93)(H,88,94)(H,89,95)(H,90,105)(H,91,106).

What are the key properties of [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate?

[5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate has a molecular weight of 1915.00 g/mol, XLogP of -1.75, 67 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-3-acetyloxy-6-[2-[2-[[5-[[1,5-bis[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-1,5-dioxopentan-2-yl]amino]-2-[3-[2-[2-[2-[2-[but-3-ynoxy-[di(propan-2-yl)amino]phosphanyl]oxyethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]ethoxy]ethoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 130398391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).