N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide

C69H132N8O31 — CID 90394387

About N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide

N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide (PubChem CID 90394387) has the molecular formula C69H132N8O31 and a molecular weight of 1569.84 g/mol. Its IUPAC name is N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide
• PubChem CID: 90394387
• Molecular Formula: C69H132N8O31
• Molecular Weight: 1569.84 g/mol
• Exact Mass: 1568.90
• IUPAC Name: N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide
• SMILES: CCCOC(C)(C)OCCNC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C69H132N8O31/c1-4-22-104-68(2,3)105-29-21-76-51(81)13-11-9-7-5-6-8-10-12-14-55(85)77-69(45-98-23-15-52(82)73-18-26-92-30-33-95-36-39-101-65-56(70)62(89)59(86)48(42-78)106-65,46-99-24-16-53(83)74-19-27-93-31-34-96-37-40-102-66-57(71)63(90)60(87)49(43-79)107-66)47-100-25-17-54(84)75-20-28-94-32-35-97-38-41-103-67-58(72)64(91)61(88)50(44-80)108-67/h48-50,56-67,78-80,86-91H,4-47,70-72H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)(H,76,81)(H,77,85)
• InChIKey: RSQMEBQJGOVJSV-UHFFFAOYSA-N
• XLogP: -5.95
• TPSA: 562.54 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 34
• Rotatable Bonds: 67
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1569.84
LogP ≤ 5	-5.95
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	34

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'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide?

The IUPAC name of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide (CID 90394387) is N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide?

The canonical SMILES for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide is CCCOC(C)(C)OCCNC(=O)CCCCCCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N)(COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N)COCCC(=O)NCCOCCOCCOC1OC(CO)C(O)C(O)C1N.

What is the InChIKey of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide?

The InChIKey is RSQMEBQJGOVJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H132N8O31/c1-4-22-104-68(2,3)105-29-21-76-51(81)13-11-9-7-5-6-8-10-12-14-55(85)77-69(45-98-23-15-52(82)73-18-26-92-30-33-95-36-39-101-65-56(70)62(89)59(86)48(42-78)106-65,46-99-24-16-53(83)74-19-27-93-31-34-96-37-40-102-66-57(71)63(90)60(87)49(43-79)107-66)47-100-25-17-54(84)75-20-28-94-32-35-97-38-41-103-67-58(72)64(91)61(88)50(44-80)108-67/h48-50,56-67,78-80,86-91H,4-47,70-72H2,1-3H3,(H,73,82)(H,74,83)(H,75,84)(H,76,81)(H,77,85).

What are the key properties of N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide?

N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide has a molecular weight of 1569.84 g/mol, XLogP of -5.95, 67 rotatable bonds, 17 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]-2-[[3-[2-[2-[2-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-[2-(2-propoxypropan-2-yloxy)ethyl]dodecanediamide is sourced from PubChem (CID 90394387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).