N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide

C54H96N2O23 — CID 152822731

About N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide

N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide (PubChem CID 152822731) has the molecular formula C54H96N2O23 and a molecular weight of 1141.35 g/mol. Its IUPAC name is N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide.

Molecular Properties

• Compound Name: N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide
• PubChem CID: 152822731
• Molecular Formula: C54H96N2O23
• Molecular Weight: 1141.35 g/mol
• Exact Mass: 1140.64
• IUPAC Name: N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide
• SMILES: CC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)COCC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCC(=O)NCCC(C)(C)C
• InChI: InChI=1S/C54H96N2O23/c1-33-44(65)47(68)39(24-57)77-50(33)74-21-10-7-14-36(60)27-71-30-54(56-43(64)18-13-17-42(63)55-20-19-53(4,5)6,31-72-28-37(61)15-8-11-22-75-51-34(2)45(66)48(69)40(25-58)78-51)32-73-29-38(62)16-9-12-23-76-52-35(3)46(67)49(70)41(26-59)79-52/h33-35,39-41,44-52,57-59,65-70H,7-32H2,1-6H3,(H,55,63)(H,56,64)/t33?,34?,35?,39?,40?,41?,44-,45-,46?,47+,48+,49+,50-,51-,52-,54?/m1/s1
• InChIKey: SUFLUCGINRSSME-CMFMTBLOSA-N
• XLogP: -0.89
• TPSA: 374.55 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.35
LogP ≤ 5	-0.89
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	23

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[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide?

The IUPAC name of N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide (CID 152822731) is N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide.

What is the SMILES notation for N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide?

The canonical SMILES for N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide is CC1C(O)[C@@H](O)C(CO)O[C@H]1OCCCCC(=O)COCC(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCC(=O)NCCC(C)(C)C.

What is the InChIKey of N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide?

The InChIKey is SUFLUCGINRSSME-CMFMTBLOSA-N. The full InChI is InChI=1S/C54H96N2O23/c1-33-44(65)47(68)39(24-57)77-50(33)74-21-10-7-14-36(60)27-71-30-54(56-43(64)18-13-17-42(63)55-20-19-53(4,5)6,31-72-28-37(61)15-8-11-22-75-51-34(2)45(66)48(69)40(25-58)78-51)32-73-29-38(62)16-9-12-23-76-52-35(3)46(67)49(70)41(26-59)79-52/h33-35,39-41,44-52,57-59,65-70H,7-32H2,1-6H3,(H,55,63)(H,56,64)/t33?,34?,35?,39?,40?,41?,44-,45-,46?,47+,48+,49+,50-,51-,52-,54?/m1/s1.

What are the key properties of N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide?

N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide has a molecular weight of 1141.35 g/mol, XLogP of -0.89, 40 rotatable bonds, 11 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1,3-bis[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]-2-[[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-2-oxohexoxy]methyl]propan-2-yl]-N-(3,3-dimethylbutyl)pentanediamide is sourced from PubChem (CID 152822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).