N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide

C36H60N4O10 — CID 123289812

About N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide

N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide (PubChem CID 123289812) has the molecular formula C36H60N4O10 and a molecular weight of 708.89 g/mol. Its IUPAC name is N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide.

Molecular Properties

• Compound Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide
• PubChem CID: 123289812
• Molecular Formula: C36H60N4O10
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.43
• IUPAC Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide
• SMILES: COCCCNC(=O)C(C)(C)CC(C)(C)C(=O)NCCCCCCOC1OC(CNC(=O)Cc2cccc(OC)c2)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C36H60N4O10/c1-24(41)40-29-31(44)30(43)27(22-39-28(42)21-25-14-12-15-26(20-25)48-7)50-32(29)49-19-11-9-8-10-16-37-33(45)35(2,3)23-36(4,5)34(46)38-17-13-18-47-6/h12,14-15,20,27,29-32,43-44H,8-11,13,16-19,21-23H2,1-7H3,(H,37,45)(H,38,46)(H,39,42)(H,40,41)
• InChIKey: YMFWWKWAKVUDSF-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 193.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide?

The IUPAC name of N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide (CID 123289812) is N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide.

What is the SMILES notation for N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide?

The canonical SMILES for N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide is COCCCNC(=O)C(C)(C)CC(C)(C)C(=O)NCCCCCCOC1OC(CNC(=O)Cc2cccc(OC)c2)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide?

The InChIKey is YMFWWKWAKVUDSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N4O10/c1-24(41)40-29-31(44)30(43)27(22-39-28(42)21-25-14-12-15-26(20-25)48-7)50-32(29)49-19-11-9-8-10-16-37-33(45)35(2,3)23-36(4,5)34(46)38-17-13-18-47-6/h12,14-15,20,27,29-32,43-44H,8-11,13,16-19,21-23H2,1-7H3,(H,37,45)(H,38,46)(H,39,42)(H,40,41).

What are the key properties of N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide?

N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide has a molecular weight of 708.89 g/mol, XLogP of 1.59, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(3-methoxypropyl)-2,2,4,4-tetramethylpentanediamide is sourced from PubChem (CID 123289812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).