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

C32H39Cl2N7O2 — CID 53469056

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

4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53469056) has the molecular formula C32H39Cl2N7O2 and a molecular weight of 624.62 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-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-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 53469056
• Molecular Formula: C32H39Cl2N7O2
• Molecular Weight: 624.62 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCC1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C32H39Cl2N7O2/c1-5-20-10-14-32(15-11-20)36-28(23-16-24(33)18-25(34)17-23)30(43)41(32)26(12-13-31(2,3)4)21-6-8-22(9-7-21)29(42)35-19-27-37-39-40-38-27/h6-9,16-18,20,26H,5,10-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t20?,26-,32?/m1/s1
• InChIKey: DBTLAKRZPVHNGJ-IKJOYHJYSA-N
• XLogP: 6.93
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.62
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-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-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53469056) is 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-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-[2-(3,5-dichlorophenyl)-8-ethyl-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-[2-(3,5-dichlorophenyl)-8-ethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCC1CCC2(CC1)N=C(c1cc(Cl)cc(Cl)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1.

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

The InChIKey is DBTLAKRZPVHNGJ-IKJOYHJYSA-N. The full InChI is InChI=1S/C32H39Cl2N7O2/c1-5-20-10-14-32(15-11-20)36-28(23-16-24(33)18-25(34)17-23)30(43)41(32)26(12-13-31(2,3)4)21-6-8-22(9-7-21)29(42)35-19-27-37-39-40-38-27/h6-9,16-18,20,26H,5,10-15,19H2,1-4H3,(H,35,42)(H,37,38,39,40)/t20?,26-,32?/m1/s1.

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

4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-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 624.62 g/mol, XLogP of 6.93, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3,5-dichlorophenyl)-8-ethyl-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 53469056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).