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

C33H41Cl2N7O2 — CID 45381379

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

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 45381379) has the molecular formula C33H41Cl2N7O2 and a molecular weight of 638.64 g/mol. Its IUPAC name is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 45381379
• Molecular Formula: C33H41Cl2N7O2
• Molecular Weight: 638.64 g/mol
• Exact Mass: 637.27
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C33H41Cl2N7O2/c1-20(2)6-11-27(21-7-9-22(10-8-21)30(43)36-19-28-38-40-41-39-28)42-31(44)29(23-16-25(34)18-26(35)17-23)37-33(42)14-12-24(13-15-33)32(3,4)5/h7-10,16-18,20,24,27H,6,11-15,19H2,1-5H3,(H,36,43)(H,38,39,40,41)/t24?,27-,33?/m1/s1
• InChIKey: IAQIMCJCSHASIS-WZZFPTNTSA-N
• XLogP: 7.18
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.64
LogP ≤ 5	7.18
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-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 45381379) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

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

The canonical SMILES for 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)CC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

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

The InChIKey is IAQIMCJCSHASIS-WZZFPTNTSA-N. The full InChI is InChI=1S/C33H41Cl2N7O2/c1-20(2)6-11-27(21-7-9-22(10-8-21)30(43)36-19-28-38-40-41-39-28)42-31(44)29(23-16-25(34)18-26(35)17-23)37-33(42)14-12-24(13-15-33)32(3,4)5/h7-10,16-18,20,24,27H,6,11-15,19H2,1-5H3,(H,36,43)(H,38,39,40,41)/t24?,27-,33?/m1/s1.

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

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 638.64 g/mol, XLogP of 7.18, 9 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-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 45381379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).