2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid

C30H33F3N4O5 — CID 59185680

About 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid

2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid (PubChem CID 59185680) has the molecular formula C30H33F3N4O5 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid
• PubChem CID: 59185680
• Molecular Formula: C30H33F3N4O5
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.24
• IUPAC Name: 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid
• SMILES: CCC(CC)(CC(=O)N1CCCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1)C(=O)O
• InChI: InChI=1S/C30H33F3N4O5/c1-3-29(4-2,28(40)41)19-23(38)37-16-8-15-36(17-18-37)22-13-11-21(12-14-22)34-26(39)24-25(30(31,32)33)42-27(35-24)20-9-6-5-7-10-20/h5-7,9-14H,3-4,8,15-19H2,1-2H3,(H,34,39)(H,40,41)
• InChIKey: FSWFRZOYZJMNSF-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 115.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid?

The IUPAC name of 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid (CID 59185680) is 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid.

What is the SMILES notation for 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid?

The canonical SMILES for 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid is CCC(CC)(CC(=O)N1CCCN(c2ccc(NC(=O)c3nc(-c4ccccc4)oc3C(F)(F)F)cc2)CC1)C(=O)O.

What is the InChIKey of 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid?

The InChIKey is FSWFRZOYZJMNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N4O5/c1-3-29(4-2,28(40)41)19-23(38)37-16-8-15-36(17-18-37)22-13-11-21(12-14-22)34-26(39)24-25(30(31,32)33)42-27(35-24)20-9-6-5-7-10-20/h5-7,9-14H,3-4,8,15-19H2,1-2H3,(H,34,39)(H,40,41).

What are the key properties of 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid?

2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid has a molecular weight of 586.61 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-diethyl-4-oxo-4-[4-[4-[[2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carbonyl]amino]phenyl]-1,4-diazepan-1-yl]butanoic acid is sourced from PubChem (CID 59185680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).