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

C32H39Cl2N7O2 — CID 45381380

About 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]-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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 45381380) has the molecular formula C32H39Cl2N7O2 and a molecular weight of 624.62 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]-3-methylbutyl]-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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 45381380
• Molecular Formula: C32H39Cl2N7O2
• Molecular Weight: 624.62 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CC(C)C[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/C32H39Cl2N7O2/c1-19(2)14-26(20-6-8-21(9-7-20)29(42)35-18-27-37-39-40-38-27)41-30(43)28(22-15-24(33)17-25(34)16-22)36-32(41)12-10-23(11-13-32)31(3,4)5/h6-9,15-17,19,23,26H,10-14,18H2,1-5H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/m1/s1
• InChIKey: LEUFFUTXGPDLGG-LOBGPBDSSA-N
• XLogP: 6.79
• 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	624.62
LogP ≤ 5	6.79
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]-3-methylbutyl]-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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 45381380) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]-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]-3-methylbutyl]-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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CC(C)C[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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is LEUFFUTXGPDLGG-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H39Cl2N7O2/c1-19(2)14-26(20-6-8-21(9-7-20)29(42)35-18-27-37-39-40-38-27)41-30(43)28(22-15-24(33)17-25(34)16-22)36-32(41)12-10-23(11-13-32)31(3,4)5/h6-9,15-17,19,23,26H,10-14,18H2,1-5H3,(H,35,42)(H,37,38,39,40)/t23?,26-,32?/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]-3-methylbutyl]-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]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 624.62 g/mol, XLogP of 6.79, 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-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-3-methylbutyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 45381380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).