N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide

C53H94N8O25 — CID 130402597

About N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide

N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide (PubChem CID 130402597) has the molecular formula C53H94N8O25 and a molecular weight of 1243.37 g/mol. Its IUPAC name is N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide.

Molecular Properties

• Compound Name: N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 130402597
• Molecular Formula: C53H94N8O25
• Molecular Weight: 1243.37 g/mol
• Exact Mass: 1242.63
• IUPAC Name: N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O
• InChI: InChI=1S/C53H94N8O25/c1-28(2)6-9-39(69)60-34(51(78)56-14-17-81-20-23-84-53-43(59-31(5)67)49(76)46(73)37(27-64)86-53)8-11-40(70)61-33(50(77)55-13-16-80-19-22-83-52-42(58-30(4)66)48(75)45(72)36(26-63)85-52)7-10-38(68)54-12-15-79-18-21-82-35-24-32(25-62)44(71)47(74)41(35)57-29(3)65/h28,32-37,41-49,52-53,62-64,71-76H,6-27H2,1-5H3,(H,54,68)(H,55,77)(H,56,78)(H,57,65)(H,58,66)(H,59,67)(H,60,69)(H,61,70)
• InChIKey: VBRNOPBWIVPOAR-UHFFFAOYSA-N
• XLogP: -8.10
• TPSA: 488.71 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 25
• Rotatable Bonds: 40
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1243.37
LogP ≤ 5	-8.10
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide?

The IUPAC name of N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide (CID 130402597) is N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide.

What is the SMILES notation for N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide?

The canonical SMILES for N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCC(C)C)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)CC(CO)C(O)C1O.

What is the InChIKey of N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is VBRNOPBWIVPOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H94N8O25/c1-28(2)6-9-39(69)60-34(51(78)56-14-17-81-20-23-84-53-43(59-31(5)67)49(76)46(73)37(27-64)86-53)8-11-40(70)61-33(50(77)55-13-16-80-19-22-83-52-42(58-30(4)66)48(75)45(72)36(26-63)85-52)7-10-38(68)54-12-15-79-18-21-82-35-24-32(25-62)44(71)47(74)41(35)57-29(3)65/h28,32-37,41-49,52-53,62-64,71-76H,6-27H2,1-5H3,(H,54,68)(H,55,77)(H,56,78)(H,57,65)(H,58,66)(H,59,67)(H,60,69)(H,61,70).

What are the key properties of N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide?

N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1243.37 g/mol, XLogP of -8.10, 40 rotatable bonds, 17 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[2-[2-[2-acetamido-3,4-dihydroxy-5-(hydroxymethyl)cyclohexyl]oxyethoxy]ethyl]-N-[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-(4-methylpentanoylamino)-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 130402597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).