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

C34H45N7O2 — CID 58352759

About 4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 58352759) has the molecular formula C34H45N7O2 and a molecular weight of 583.78 g/mol. Its IUPAC name is 4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 58352759
• Molecular Formula: C34H45N7O2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.36
• IUPAC Name: 4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-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(c2ccccc2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C34H45N7O2/c1-32(2,3)19-18-27(23-12-14-25(15-13-23)30(42)35-22-28-37-39-40-38-28)41-31(43)29(24-10-8-7-9-11-24)36-34(41)20-16-26(17-21-34)33(4,5)6/h7-15,26-27H,16-22H2,1-6H3,(H,35,42)(H,37,38,39,40)/t26?,27-,34?/m1/s1
• InChIKey: LNLRJCCYPCSCAF-XSUYSUAISA-N
• XLogP: 6.26
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	6.26
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-3-oxo-2-phenyl-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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 58352759) is 4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-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-3-oxo-2-phenyl-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-3-oxo-2-phenyl-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(c2ccccc2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is LNLRJCCYPCSCAF-XSUYSUAISA-N. The full InChI is InChI=1S/C34H45N7O2/c1-32(2,3)19-18-27(23-12-14-25(15-13-23)30(42)35-22-28-37-39-40-38-28)41-31(43)29(24-10-8-7-9-11-24)36-34(41)20-16-26(17-21-34)33(4,5)6/h7-15,26-27H,16-22H2,1-6H3,(H,35,42)(H,37,38,39,40)/t26?,27-,34?/m1/s1.

What are the key properties of 4-[(1R)-1-(8-tert-butyl-3-oxo-2-phenyl-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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 583.78 g/mol, XLogP of 6.26, 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-3-oxo-2-phenyl-1,4-diazaspiro[4.5]dec-1-en-4-yl)-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).