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

C35H54N8O2 — CID 53472771

About 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53472771) has the molecular formula C35H54N8O2 and a molecular weight of 618.87 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 53472771
• Molecular Formula: C35H54N8O2
• Molecular Weight: 618.87 g/mol
• Exact Mass: 618.44
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCC1CCCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCc3nn[nH]n3)cc2)C1=O
• InChI: InChI=1S/C35H54N8O2/c1-8-27-11-9-10-22-42(27)30-32(45)43(35(37-30)20-16-26(17-21-35)34(5,6)7)28(18-19-33(2,3)4)24-12-14-25(15-13-24)31(44)36-23-29-38-40-41-39-29/h12-15,26-28H,8-11,16-23H2,1-7H3,(H,36,44)(H,38,39,40,41)/t26?,27?,28-,35?/m1/s1
• InChIKey: UFBKLBRVTQPWGL-ISYXAXARSA-N
• XLogP: 6.43
• TPSA: 119.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.87
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53472771) is 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCC1CCCCN1C1=NC2(CCC(C(C)(C)C)CC2)N([C@H](CCC(C)(C)C)c2ccc(C(=O)NCc3nn[nH]n3)cc2)C1=O.

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

The InChIKey is UFBKLBRVTQPWGL-ISYXAXARSA-N. The full InChI is InChI=1S/C35H54N8O2/c1-8-27-11-9-10-22-42(27)30-32(45)43(35(37-30)20-16-26(17-21-35)34(5,6)7)28(18-19-33(2,3)4)24-12-14-25(15-13-24)31(44)36-23-29-38-40-41-39-29/h12-15,26-28H,8-11,16-23H2,1-7H3,(H,36,44)(H,38,39,40,41)/t26?,27?,28-,35?/m1/s1.

What are the key properties of 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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-(2-ethylpiperidin-1-yl)-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 618.87 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(2-ethylpiperidin-1-yl)-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 53472771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).