N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide

C53H97N5O24 — CID 118055663

About N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide

N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide (PubChem CID 118055663) has the molecular formula C53H97N5O24 and a molecular weight of 1188.37 g/mol. Its IUPAC name is N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide
• PubChem CID: 118055663
• Molecular Formula: C53H97N5O24
• Molecular Weight: 1188.37 g/mol
• Exact Mass: 1187.65
• IUPAC Name: N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide
• SMILES: COCCCCCCNC(=O)CC(=O)NC(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C53H97N5O24/c1-33-44(67)47(70)36(27-59)80-50(33)77-20-9-16-54-39(62)12-23-74-30-53(58-43(66)26-42(65)57-15-7-5-6-8-19-73-4,31-75-24-13-40(63)55-17-10-21-78-51-34(2)45(68)48(71)37(28-60)81-51)32-76-25-14-41(64)56-18-11-22-79-52-35(3)46(69)49(72)38(29-61)82-52/h33-38,44-52,59-61,67-72H,5-32H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)/t33?,34?,35?,36?,37?,38?,44-,45-,46-,47+,48+,49+,50-,51-,52-,53?/m1/s1
• InChIKey: FCPMFKRYZUPJOG-LNCWQWFYSA-N
• XLogP: -4.43
• TPSA: 419.87 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.37
LogP ≤ 5	-4.43
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide?

The IUPAC name of N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide (CID 118055663) is N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide.

What is the SMILES notation for N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide?

The canonical SMILES for N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide is COCCCCCCNC(=O)CC(=O)NC(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide?

The InChIKey is FCPMFKRYZUPJOG-LNCWQWFYSA-N. The full InChI is InChI=1S/C53H97N5O24/c1-33-44(67)47(70)36(27-59)80-50(33)77-20-9-16-54-39(62)12-23-74-30-53(58-43(66)26-42(65)57-15-7-5-6-8-19-73-4,31-75-24-13-40(63)55-17-10-21-78-51-34(2)45(68)48(71)37(28-60)81-51)32-76-25-14-41(64)56-18-11-22-79-52-35(3)46(69)49(72)38(29-61)82-52/h33-38,44-52,59-61,67-72H,5-32H2,1-4H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)/t33?,34?,35?,36?,37?,38?,44-,45-,46-,47+,48+,49+,50-,51-,52-,53?/m1/s1.

What are the key properties of N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide?

N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide has a molecular weight of 1188.37 g/mol, XLogP of -4.43, 43 rotatable bonds, 14 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(6-methoxyhexyl)propanediamide is sourced from PubChem (CID 118055663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).