N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

C29H40N4O6S — CID 10239916

About N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide

N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (PubChem CID 10239916) has the molecular formula C29H40N4O6S and a molecular weight of 572.73 g/mol. Its IUPAC name is N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• PubChem CID: 10239916
• Molecular Formula: C29H40N4O6S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.27
• IUPAC Name: N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide
• SMILES: CCCCOc1ccccc1CC(CC(O)CNCc1cccc(CC)c1)NC(=O)c1coc(NS(C)(=O)=O)n1
• InChI: InChI=1S/C29H40N4O6S/c1-4-6-14-38-27-13-8-7-12-23(27)16-24(31-28(35)26-20-39-29(32-26)33-40(3,36)37)17-25(34)19-30-18-22-11-9-10-21(5-2)15-22/h7-13,15,20,24-25,30,34H,4-6,14,16-19H2,1-3H3,(H,31,35)(H,32,33)
• InChIKey: GZTZKVJUCUIOIO-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 142.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide (CID 10239916) is N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is CCCCOc1ccccc1CC(CC(O)CNCc1cccc(CC)c1)NC(=O)c1coc(NS(C)(=O)=O)n1.

What is the InChIKey of N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

The InChIKey is GZTZKVJUCUIOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O6S/c1-4-6-14-38-27-13-8-7-12-23(27)16-24(31-28(35)26-20-39-29(32-26)33-40(3,36)37)17-25(34)19-30-18-22-11-9-10-21(5-2)15-22/h7-13,15,20,24-25,30,34H,4-6,14,16-19H2,1-3H3,(H,31,35)(H,32,33).

What are the key properties of N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide?

N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide has a molecular weight of 572.73 g/mol, XLogP of 3.67, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-butoxyphenyl)-5-[(3-ethylphenyl)methylamino]-4-hydroxypentan-2-yl]-2-(methanesulfonamido)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 10239916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).