N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide

C52H92N8O28 — CID 130398387

About N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide

N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 130398387) has the molecular formula C52H92N8O28 and a molecular weight of 1277.34 g/mol. Its IUPAC name is N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 130398387
• Molecular Formula: C52H92N8O28
• Molecular Weight: 1277.34 g/mol
• Exact Mass: 1276.60
• IUPAC Name: N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: COCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C52H92N8O28/c1-28(64)56-39-45(73)42(70)33(25-61)86-50(39)83-22-19-80-14-10-53-36(67)7-5-31(48(76)54-11-15-81-20-23-84-51-40(57-29(2)65)46(74)43(71)34(26-62)87-51)59-37(68)8-6-32(60-38(69)9-13-79-18-17-78-4)49(77)55-12-16-82-21-24-85-52-41(58-30(3)66)47(75)44(72)35(27-63)88-52/h31-35,39-47,50-52,61-63,70-75H,5-27H2,1-4H3,(H,53,67)(H,54,76)(H,55,77)(H,56,64)(H,57,65)(H,58,66)(H,59,68)(H,60,69)
• InChIKey: JPSOKZVXXVTPGO-UHFFFAOYSA-N
• XLogP: -10.15
• TPSA: 516.40 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1277.34
LogP ≤ 5	-10.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide (CID 130398387) is N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide is COCCOCCC(=O)NC(CCC(=O)NC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is JPSOKZVXXVTPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H92N8O28/c1-28(64)56-39-45(73)42(70)33(25-61)86-50(39)83-22-19-80-14-10-53-36(67)7-5-31(48(76)54-11-15-81-20-23-84-51-40(57-29(2)65)46(74)43(71)34(26-62)87-51)59-37(68)8-6-32(60-38(69)9-13-79-18-17-78-4)49(77)55-12-16-82-21-24-85-52-41(58-30(3)66)47(75)44(72)35(27-63)88-52/h31-35,39-47,50-52,61-63,70-75H,5-27H2,1-4H3,(H,53,67)(H,54,76)(H,55,77)(H,56,64)(H,57,65)(H,58,66)(H,59,68)(H,60,69).

What are the key properties of N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide?

N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1277.34 g/mol, XLogP of -10.15, 43 rotatable bonds, 17 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[3-(2-methoxyethoxy)propanoylamino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 130398387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).