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

C30H48N4O10 — CID 129148777

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

N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide (PubChem CID 129148777) has the molecular formula C30H48N4O10 and a molecular weight of 624.73 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'-(propan-2-yloxymethyl)propanediamide.

Molecular Properties

• Compound Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide
• PubChem CID: 129148777
• Molecular Formula: C30H48N4O10
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.34
• IUPAC Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide
• SMILES: COc1cccc(CC(=O)NCC2OC(OCCCCCCNC(=O)CC(=O)NCOC(C)C)C(NC(C)=O)C(O)C2O)c1
• InChI: InChI=1S/C30H48N4O10/c1-19(2)43-18-33-26(38)16-25(37)31-12-7-5-6-8-13-42-30-27(34-20(3)35)29(40)28(39)23(44-30)17-32-24(36)15-21-10-9-11-22(14-21)41-4/h9-11,14,19,23,27-30,39-40H,5-8,12-13,15-18H2,1-4H3,(H,31,37)(H,32,36)(H,33,38)(H,34,35)
• InChIKey: VFOFGSZJUPTEAQ-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 193.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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'-(propan-2-yloxymethyl)propanediamide?

The IUPAC name of N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide (CID 129148777) is N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide.

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'-(propan-2-yloxymethyl)propanediamide?

The canonical SMILES for N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide is COc1cccc(CC(=O)NCC2OC(OCCCCCCNC(=O)CC(=O)NCOC(C)C)C(NC(C)=O)C(O)C2O)c1.

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

The InChIKey is VFOFGSZJUPTEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48N4O10/c1-19(2)43-18-33-26(38)16-25(37)31-12-7-5-6-8-13-42-30-27(34-20(3)35)29(40)28(39)23(44-30)17-32-24(36)15-21-10-9-11-22(14-21)41-4/h9-11,14,19,23,27-30,39-40H,5-8,12-13,15-18H2,1-4H3,(H,31,37)(H,32,36)(H,33,38)(H,34,35).

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'-(propan-2-yloxymethyl)propanediamide?

N-[6-[3-acetamido-4,5-dihydroxy-6-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide has a molecular weight of 624.73 g/mol, XLogP of -0.11, 19 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'-(propan-2-yloxymethyl)propanediamide is sourced from PubChem (CID 129148777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).