N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide

C68H124N8O26 — CID 176618695

About N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide

N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide (PubChem CID 176618695) has the molecular formula C68H124N8O26 and a molecular weight of 1469.77 g/mol. Its IUPAC name is N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide
• PubChem CID: 176618695
• Molecular Formula: C68H124N8O26
• Molecular Weight: 1469.77 g/mol
• Exact Mass: 1468.86
• IUPAC Name: N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide
• SMILES: CCCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O
• InChI: InChI=1S/C68H124N8O26/c1-5-6-7-8-9-16-29-69-51(83)24-23-25-55(87)76-68(42-94-36-26-52(84)70-30-17-10-13-20-33-97-65-56(73-45(2)80)62(91)59(88)48(39-77)100-65,43-95-37-27-53(85)71-31-18-11-14-21-34-98-66-57(74-46(3)81)63(92)60(89)49(40-78)101-66)44-96-38-28-54(86)72-32-19-12-15-22-35-99-67-58(75-47(4)82)64(93)61(90)50(41-79)102-67/h48-50,56-67,77-79,88-93H,5-44H2,1-4H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,80)(H,74,81)(H,75,82)(H,76,87)/t48?,49?,50?,56?,57?,58?,59-,60-,61-,62+,63+,64+,65+,66+,67+,68?/m0/s1
• InChIKey: KLAFPUNYMKSXGA-BFZMHABMSA-N
• XLogP: -2.38
• TPSA: 497.94 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 26
• Rotatable Bonds: 57
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1469.77
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide?

The IUPAC name of N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide (CID 176618695) is N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide?

The canonical SMILES for N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide is CCCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)(COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O)COCCC(=O)NCCCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1NC(C)=O.

What is the InChIKey of N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide?

The InChIKey is KLAFPUNYMKSXGA-BFZMHABMSA-N. The full InChI is InChI=1S/C68H124N8O26/c1-5-6-7-8-9-16-29-69-51(83)24-23-25-55(87)76-68(42-94-36-26-52(84)70-30-17-10-13-20-33-97-65-56(73-45(2)80)62(91)59(88)48(39-77)100-65,43-95-37-27-53(85)71-31-18-11-14-21-34-98-66-57(74-46(3)81)63(92)60(89)49(40-78)101-66)44-96-38-28-54(86)72-32-19-12-15-22-35-99-67-58(75-47(4)82)64(93)61(90)50(41-79)102-67/h48-50,56-67,77-79,88-93H,5-44H2,1-4H3,(H,69,83)(H,70,84)(H,71,85)(H,72,86)(H,73,80)(H,74,81)(H,75,82)(H,76,87)/t48?,49?,50?,56?,57?,58?,59-,60-,61-,62+,63+,64+,65+,66+,67+,68?/m0/s1.

What are the key properties of N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide?

N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide has a molecular weight of 1469.77 g/mol, XLogP of -2.38, 57 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]-2-[[3-[6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-octylpentanediamide is sourced from PubChem (CID 176618695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).