[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid

C34H57N3O10 — CID 178048345

About [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid

[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid (PubChem CID 178048345) has the molecular formula C34H57N3O10 and a molecular weight of 667.84 g/mol. Its IUPAC name is [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid.

Molecular Properties

• Compound Name: [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid
• PubChem CID: 178048345
• Molecular Formula: C34H57N3O10
• Molecular Weight: 667.84 g/mol
• Exact Mass: 667.40
• IUPAC Name: [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid
• SMILES: CC(C)CCC(=O)O.CC(C)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)NCCNC(=O)C(C)(C)CCO)O1
• InChI: InChI=1S/C28H45N3O8.C6H12O2/c1-17(2)26(35)37-16-19-7-8-21(31-18(3)4)22(13-19)38-24-15-20(33)14-23(39-24)25(34)29-10-11-30-27(36)28(5,6)9-12-32;1-5(2)3-4-6(7)8/h7-8,13,17-18,20,23-24,31-33H,9-12,14-16H2,1-6H3,(H,29,34)(H,30,36);5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: HKEOMUOLIQHUQS-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 192.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.84
LogP ≤ 5	3.60
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 [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid?

The IUPAC name of [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid (CID 178048345) is [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid.

What is the SMILES notation for [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid?

The canonical SMILES for [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid is CC(C)CCC(=O)O.CC(C)Nc1ccc(COC(=O)C(C)C)cc1OC1CC(O)CC(C(=O)NCCNC(=O)C(C)(C)CCO)O1.

What is the InChIKey of [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid?

The InChIKey is HKEOMUOLIQHUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O8.C6H12O2/c1-17(2)26(35)37-16-19-7-8-21(31-18(3)4)22(13-19)38-24-15-20(33)14-23(39-24)25(34)29-10-11-30-27(36)28(5,6)9-12-32;1-5(2)3-4-6(7)8/h7-8,13,17-18,20,23-24,31-33H,9-12,14-16H2,1-6H3,(H,29,34)(H,30,36);5H,3-4H2,1-2H3,(H,7,8).

What are the key properties of [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid?

[3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid has a molecular weight of 667.84 g/mol, XLogP of 3.60, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-hydroxy-6-[2-[(4-hydroxy-2,2-dimethylbutanoyl)amino]ethylcarbamoyl]oxan-2-yl]oxy-4-(propan-2-ylamino)phenyl]methyl 2-methylpropanoate;4-methylpentanoic acid is sourced from PubChem (CID 178048345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).