N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide

C25H42N6O9 — CID 129148757

About N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide

N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide (PubChem CID 129148757) has the molecular formula C25H42N6O9 and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide.

Molecular Properties

• Compound Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide
• PubChem CID: 129148757
• Molecular Formula: C25H42N6O9
• Molecular Weight: 570.64 g/mol
• Exact Mass: 570.30
• IUPAC Name: N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide
• SMILES: CC(=O)NC1C(OCCCCCCNC(=O)CC(=O)NCOC(C)C)OC(CNC(=O)c2ncc[nH]2)C(O)C1O
• InChI: InChI=1S/C25H42N6O9/c1-15(2)39-14-30-19(34)12-18(33)26-8-6-4-5-7-11-38-25-20(31-16(3)32)22(36)21(35)17(40-25)13-29-24(37)23-27-9-10-28-23/h9-10,15,17,20-22,25,35-36H,4-8,11-14H2,1-3H3,(H,26,33)(H,27,28)(H,29,37)(H,30,34)(H,31,32)
• InChIKey: JRPOTUKZPQIMTH-UHFFFAOYSA-N
• XLogP: -1.33
• TPSA: 213.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.64
LogP ≤ 5	-1.33
H-Bond Donors ≤ 5	7
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-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide?

The IUPAC name of N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide (CID 129148757) is N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide.

What is the SMILES notation for N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide?

The canonical SMILES for N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide is CC(=O)NC1C(OCCCCCCNC(=O)CC(=O)NCOC(C)C)OC(CNC(=O)c2ncc[nH]2)C(O)C1O.

What is the InChIKey of N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide?

The InChIKey is JRPOTUKZPQIMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N6O9/c1-15(2)39-14-30-19(34)12-18(33)26-8-6-4-5-7-11-38-25-20(31-16(3)32)22(36)21(35)17(40-25)13-29-24(37)23-27-9-10-28-23/h9-10,15,17,20-22,25,35-36H,4-8,11-14H2,1-3H3,(H,26,33)(H,27,28)(H,29,37)(H,30,34)(H,31,32).

What are the key properties of N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide?

N-[6-[3-acetamido-4,5-dihydroxy-6-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide has a molecular weight of 570.64 g/mol, XLogP of -1.33, 17 rotatable bonds, 7 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-[(1H-imidazole-2-carbonylamino)methyl]oxan-2-yl]oxyhexyl]-N'-(propan-2-yloxymethyl)propanediamide is sourced from PubChem (CID 129148757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).