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

C36H51N7O3 — CID 143971022

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

4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (PubChem CID 143971022) has the molecular formula C36H51N7O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 143971022
• Molecular Formula: C36H51N7O3
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.41
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCC4=NNNN4)cc3)C2=O)c1
• InChI: InChI=1S/C36H51N7O3/c1-8-46-28-11-9-10-26(22-28)31-33(45)43(36(38-31)20-16-27(17-21-36)35(5,6)7)29(18-19-34(2,3)4)24-12-14-25(15-13-24)32(44)37-23-30-39-41-42-40-30/h9-15,22,27,29,41-42H,8,16-21,23H2,1-7H3,(H,37,44)(H,39,40)/t27?,29-,36?/m1/s1
• InChIKey: AYAOKYUIXJNXPH-CUGAYTJHSA-N
• XLogP: 5.87
• TPSA: 119.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide (CID 143971022) is 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is CCOc1cccc(C2=NC3(CCC(C(C)(C)C)CC3)N([C@H](CCC(C)(C)C)c3ccc(C(=O)NCC4=NNNN4)cc3)C2=O)c1.

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

The InChIKey is AYAOKYUIXJNXPH-CUGAYTJHSA-N. The full InChI is InChI=1S/C36H51N7O3/c1-8-46-28-11-9-10-26(22-28)31-33(45)43(36(38-31)20-16-27(17-21-36)35(5,6)7)29(18-19-34(2,3)4)24-12-14-25(15-13-24)32(44)37-23-30-39-41-42-40-30/h9-15,22,27,29,41-42H,8,16-21,23H2,1-7H3,(H,37,44)(H,39,40)/t27?,29-,36?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 629.85 g/mol, XLogP of 5.87, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[8-tert-butyl-2-(3-ethoxyphenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2,3-dihydro-1H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 143971022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).