N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide

C54H98N8O27 — CID 139304419

About N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 139304419) has the molecular formula C54H98N8O27 and a molecular weight of 1291.41 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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 139304419
• Molecular Formula: C54H98N8O27
• Molecular Weight: 1291.41 g/mol
• Exact Mass: 1290.65
• IUPAC Name: N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CCOC(C)(C)CCC(=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)NCCOCCOC(NC(C)=O)C(O)C(O)C(CO)OC
• InChI: InChI=1S/C54H98N8O27/c1-8-87-54(5,6)14-13-40(71)62-34(50(79)57-16-19-82-21-24-84-51(60-32(4)68)48(77)43(72)35(27-63)80-7)10-12-39(70)61-33(49(78)56-17-20-83-23-26-86-53-42(59-31(3)67)47(76)45(74)37(29-65)89-53)9-11-38(69)55-15-18-81-22-25-85-52-41(58-30(2)66)46(75)44(73)36(28-64)88-52/h33-37,41-48,51-53,63-65,72-77H,8-29H2,1-7H3,(H,55,69)(H,56,78)(H,57,79)(H,58,66)(H,59,67)(H,60,68)(H,61,70)(H,62,71)
• InChIKey: XRDFFFOUQCLEQY-UHFFFAOYSA-N
• XLogP: -8.36
• TPSA: 507.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 46
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.41
LogP ≤ 5	-8.36
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide (CID 139304419) is N,N'-bis[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2-[[5-[2-[2-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide is CCOC(C)(C)CCC(=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)NCCOCCOC(NC(C)=O)C(O)C(O)C(CO)OC.

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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is XRDFFFOUQCLEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H98N8O27/c1-8-87-54(5,6)14-13-40(71)62-34(50(79)57-16-19-82-21-24-84-51(60-32(4)68)48(77)43(72)35(27-63)80-7)10-12-39(70)61-33(49(78)56-17-20-83-23-26-86-53-42(59-31(3)67)47(76)45(74)37(29-65)89-53)9-11-38(69)55-15-18-81-22-25-85-52-41(58-30(2)66)46(75)44(73)36(28-64)88-52/h33-37,41-48,51-53,63-65,72-77H,8-29H2,1-7H3,(H,55,69)(H,56,78)(H,57,79)(H,58,66)(H,59,67)(H,60,68)(H,61,70)(H,62,71).

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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1291.41 g/mol, XLogP of -8.36, 46 rotatable bonds, 17 hydrogen bond donors, and 27 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-(1-acetamido-2,3,5-trihydroxy-4-methoxypentoxy)ethoxy]ethylamino]-4-[(4-ethoxy-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 139304419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).