4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C34H44FN7O2 — CID 58352803

About 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58352803) has the molecular formula C34H44FN7O2 and a molecular weight of 601.77 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58352803
• Molecular Formula: C34H44FN7O2
• Molecular Weight: 601.77 g/mol
• Exact Mass: 601.35
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H44FN7O2/c1-32(2,3)17-16-27(22-10-12-23(13-11-22)30(43)36-21-28-38-40-41-39-28)42-31(44)29(24-8-7-9-26(35)20-24)37-34(42)18-14-25(15-19-34)33(4,5)6/h7-13,20,25,27H,14-19,21H2,1-6H3,(H,36,43)(H,38,39,40,41)/t25?,27-,34?/m1/s1
• InChIKey: ZMYPBFYALCUUCY-YUDZBJCPSA-N
• XLogP: 6.40
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.77
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58352803) is 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cccc(F)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is ZMYPBFYALCUUCY-YUDZBJCPSA-N. The full InChI is InChI=1S/C34H44FN7O2/c1-32(2,3)17-16-27(22-10-12-23(13-11-22)30(43)36-21-28-38-40-41-39-28)42-31(44)29(24-8-7-9-26(35)20-24)37-34(42)18-14-25(15-19-34)33(4,5)6/h7-13,20,25,27H,14-19,21H2,1-6H3,(H,36,43)(H,38,39,40,41)/t25?,27-,34?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 601.77 g/mol, XLogP of 6.40, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(3-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).