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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide

C59H106N10O29 — CID 171593265

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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide (PubChem CID 171593265) has the molecular formula C59H106N10O29 and a molecular weight of 1419.54 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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide
• PubChem CID: 171593265
• Molecular Formula: C59H106N10O29
• Molecular Weight: 1419.54 g/mol
• Exact Mass: 1418.71
• 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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide
• SMILES: CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCC(=O)N(N)CCOCCOC(C)(C)C)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/C59H106N10O29/c1-33(73)64-45-51(83)48(80)38(30-70)96-56(45)92-26-22-88-18-14-61-41(76)12-10-36(54(86)62-15-19-89-23-27-93-57-46(65-34(2)74)52(84)49(81)39(31-71)97-57)68-43(78)13-11-37(67-42(77)8-7-9-44(79)69(60)17-21-91-25-29-95-59(4,5)6)55(87)63-16-20-90-24-28-94-58-47(66-35(3)75)53(85)50(82)40(32-72)98-58/h36-40,45-53,56-58,70-72,80-85H,7-32,60H2,1-6H3,(H,61,76)(H,62,86)(H,63,87)(H,64,73)(H,65,74)(H,66,75)(H,67,77)(H,68,78)
• InChIKey: HTJUXHDADWJOJO-UHFFFAOYSA-N
• XLogP: -9.50
• TPSA: 562.73 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1419.54
LogP ≤ 5	-9.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide (CID 171593265) 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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide is CC(=O)NC1C(OCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CCCC(=O)N(N)CCOCCOC(C)(C)C)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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide?

The InChIKey is HTJUXHDADWJOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H106N10O29/c1-33(73)64-45-51(83)48(80)38(30-70)96-56(45)92-26-22-88-18-14-61-41(76)12-10-36(54(86)62-15-19-89-23-27-93-57-46(65-34(2)74)52(84)49(81)39(31-71)97-57)68-43(78)13-11-37(67-42(77)8-7-9-44(79)69(60)17-21-91-25-29-95-59(4,5)6)55(87)63-16-20-90-24-28-94-58-47(66-35(3)75)53(85)50(82)40(32-72)98-58/h36-40,45-53,56-58,70-72,80-85H,7-32,60H2,1-6H3,(H,61,76)(H,62,86)(H,63,87)(H,64,73)(H,65,74)(H,66,75)(H,67,77)(H,68,78).

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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide has a molecular weight of 1419.54 g/mol, XLogP of -9.50, 47 rotatable bonds, 18 hydrogen bond donors, and 30 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-[[5-[amino-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanediamide is sourced from PubChem (CID 171593265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).