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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide

C57H100N8O27 — CID 134310122

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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 134310122) has the molecular formula C57H100N8O27 and a molecular weight of 1329.46 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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 134310122
• Molecular Formula: C57H100N8O27
• Molecular Weight: 1329.46 g/mol
• Exact Mass: 1328.67
• 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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O
• InChI: InChI=1S/C57H100N8O27/c1-30(69)61-42-48(77)45(74)37(27-66)89-54(42)86-24-21-83-18-15-58-40(72)13-11-35(52(81)59-16-19-84-22-25-87-55-43(62-31(2)70)49(78)46(75)38(28-67)90-55)64-41(73)14-12-36(65-51(80)33-7-9-34(10-8-33)92-57(4,5)6)53(82)60-17-20-85-23-26-88-56-44(63-32(3)71)50(79)47(76)39(29-68)91-56/h33-39,42-50,54-56,66-68,74-79H,7-29H2,1-6H3,(H,58,72)(H,59,81)(H,60,82)(H,61,69)(H,62,70)(H,63,71)(H,64,73)(H,65,80)
• InChIKey: UEXCDYNKUAITRA-UHFFFAOYSA-N
• XLogP: -7.83
• TPSA: 507.17 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 39
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1329.46
LogP ≤ 5	-7.83
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	27

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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide (CID 134310122) 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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)C2CCC(OC(C)(C)C)CC2)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)C(=O)NCCOCCOC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CO)C(O)C1O.

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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is UEXCDYNKUAITRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H100N8O27/c1-30(69)61-42-48(77)45(74)37(27-66)89-54(42)86-24-21-83-18-15-58-40(72)13-11-35(52(81)59-16-19-84-22-25-87-55-43(62-31(2)70)49(78)46(75)38(28-67)90-55)64-41(73)14-12-36(65-51(80)33-7-9-34(10-8-33)92-57(4,5)6)53(82)60-17-20-85-23-26-88-56-44(63-32(3)71)50(79)47(76)39(29-68)91-56/h33-39,42-50,54-56,66-68,74-79H,7-29H2,1-6H3,(H,58,72)(H,59,81)(H,60,82)(H,61,69)(H,62,70)(H,63,71)(H,64,73)(H,65,80).

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-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1329.46 g/mol, XLogP of -7.83, 39 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-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-[[4-[(2-methylpropan-2-yl)oxy]cyclohexanecarbonyl]amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 134310122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).