[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C74H118N8O39 — CID 130398430

About [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 130398430) has the molecular formula C74H118N8O39 and a molecular weight of 1743.77 g/mol. Its IUPAC name is [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 130398430
• Molecular Formula: C74H118N8O39
• Molecular Weight: 1743.77 g/mol
• Exact Mass: 1742.75
• IUPAC Name: [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: COCCOCCOCCOCCC(=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)C(OC(C)=O)C1NC(C)=O
• InChI: InChI=1S/C74H118N8O39/c1-41(83)78-61-67(116-50(10)92)64(113-47(7)89)55(38-110-44(4)86)119-72(61)107-35-32-102-23-19-75-58(95)16-14-53(70(98)76-20-24-103-33-36-108-73-62(79-42(2)84)68(117-51(11)93)65(114-48(8)90)56(120-73)39-111-45(5)87)81-59(96)17-15-54(82-60(97)18-22-101-28-29-106-31-30-105-27-26-100-13)71(99)77-21-25-104-34-37-109-74-63(80-43(3)85)69(118-52(12)94)66(115-49(9)91)57(121-74)40-112-46(6)88/h53-57,61-69,72-74H,14-40H2,1-13H3,(H,75,95)(H,76,98)(H,77,99)(H,78,83)(H,79,84)(H,80,85)(H,81,96)(H,82,97)
• InChIKey: VJZSESOWVQKPCR-UHFFFAOYSA-N
• XLogP: -4.98
• TPSA: 589.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 58
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1743.77
LogP ≤ 5	-4.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 130398430) is [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is COCCOCCOCCOCCC(=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)C(OC(C)=O)C1NC(C)=O.

What is the InChIKey of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is VJZSESOWVQKPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H118N8O39/c1-41(83)78-61-67(116-50(10)92)64(113-47(7)89)55(38-110-44(4)86)119-72(61)107-35-32-102-23-19-75-58(95)16-14-53(70(98)76-20-24-103-33-36-108-73-62(79-42(2)84)68(117-51(11)93)65(114-48(8)90)56(120-73)39-111-45(5)87)81-59(96)17-15-54(82-60(97)18-22-101-28-29-106-31-30-105-27-26-100-13)71(99)77-21-25-104-34-37-109-74-63(80-43(3)85)69(118-52(12)94)66(115-49(9)91)57(121-74)40-112-46(6)88/h53-57,61-69,72-74H,14-40H2,1-13H3,(H,75,95)(H,76,98)(H,77,99)(H,78,83)(H,79,84)(H,80,85)(H,81,96)(H,82,97).

What are the key properties of [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 1743.77 g/mol, XLogP of -4.98, 58 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [5-acetamido-6-[2-[2-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[5-[2-[2-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propanoylamino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 130398430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).