N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide

C57H97N7O26 — CID 134314218

About N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide

N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide (PubChem CID 134314218) has the molecular formula C57H97N7O26 and a molecular weight of 1296.43 g/mol. Its IUPAC name is N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide.

Molecular Properties

• Compound Name: N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide
• PubChem CID: 134314218
• Molecular Formula: C57H97N7O26
• Molecular Weight: 1296.43 g/mol
• Exact Mass: 1295.65
• IUPAC Name: N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide
• SMILES: CC(=O)NC(C(O)O)C(OCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)c1ccc(OC(C)(C)C)cc1)OC(C)CO
• InChI: InChI=1S/C57H97N7O26/c1-33(30-65)87-55(46(52(79)80)63-36(4)70)86-29-26-83-23-20-60-43(73)14-17-57(64-51(78)37-8-10-38(11-9-37)90-56(5,6)7,15-12-41(71)58-18-21-81-24-27-84-53-44(61-34(2)68)49(76)47(74)39(31-66)88-53)16-13-42(72)59-19-22-82-25-28-85-54-45(62-35(3)69)50(77)48(75)40(32-67)89-54/h8-11,33,39-40,44-50,52-55,65-67,74-77,79-80H,12-32H2,1-7H3,(H,58,71)(H,59,72)(H,60,73)(H,61,68)(H,62,69)(H,63,70)(H,64,78)
• InChIKey: KKUODQGUADCKFL-UHFFFAOYSA-N
• XLogP: -5.45
• TPSA: 478.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 43
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1296.43
LogP ≤ 5	-5.45
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

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-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide?

The IUPAC name of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide (CID 134314218) is N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide.

What is the SMILES notation for N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide?

The canonical SMILES for N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide is CC(=O)NC(C(O)O)C(OCCOCCNC(=O)CCC(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)(CCC(=O)NCCOCCOC1OC(CO)C(O)C(O)C1NC(C)=O)NC(=O)c1ccc(OC(C)(C)C)cc1)OC(C)CO.

What is the InChIKey of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide?

The InChIKey is KKUODQGUADCKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H97N7O26/c1-33(30-65)87-55(46(52(79)80)63-36(4)70)86-29-26-83-23-20-60-43(73)14-17-57(64-51(78)37-8-10-38(11-9-37)90-56(5,6)7,15-12-41(71)58-18-21-81-24-27-84-53-44(61-34(2)68)49(76)47(74)39(31-66)88-53)16-13-42(72)59-19-22-82-25-28-85-54-45(62-35(3)69)50(77)48(75)40(32-67)89-54/h8-11,33,39-40,44-50,52-55,65-67,74-77,79-80H,12-32H2,1-7H3,(H,58,71)(H,59,72)(H,60,73)(H,61,68)(H,62,69)(H,63,70)(H,64,78).

What are the key properties of N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide?

N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide has a molecular weight of 1296.43 g/mol, XLogP of -5.45, 43 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-4-[3-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-3-oxopropyl]-N'-[2-[2-[2-acetamido-3,3-dihydroxy-1-(1-hydroxypropan-2-yloxy)propoxy]ethoxy]ethyl]-4-[[4-[(2-methylpropan-2-yl)oxy]benzoyl]amino]heptanediamide is sourced from PubChem (CID 134314218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).