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

C28H31Cl2N7O2 — CID 58352954

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

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 58352954) has the molecular formula C28H31Cl2N7O2 and a molecular weight of 568.51 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]ethyl]-N-(2H-tetrazol-5-yl)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]ethyl]-N-(2H-tetrazol-5-yl)benzamide
• PubChem CID: 58352954
• Molecular Formula: C28H31Cl2N7O2
• Molecular Weight: 568.51 g/mol
• Exact Mass: 567.19
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide
• SMILES: C[C@H](c1ccc(C(=O)Nc2nn[nH]n2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C28H31Cl2N7O2/c1-16(17-5-7-18(8-6-17)24(38)31-26-33-35-36-34-26)37-25(39)23(19-13-21(29)15-22(30)14-19)32-28(37)11-9-20(10-12-28)27(2,3)4/h5-8,13-16,20H,9-12H2,1-4H3,(H2,31,33,34,35,36,38)/t16-,20?,28?/m1/s1
• InChIKey: PFOUJNFXNRYXCU-BYXSPJLHSA-N
• XLogP: 6.08
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.51
LogP ≤ 5	6.08
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]ethyl]-N-(2H-tetrazol-5-yl)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]ethyl]-N-(2H-tetrazol-5-yl)benzamide (CID 58352954) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)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]ethyl]-N-(2H-tetrazol-5-yl)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]ethyl]-N-(2H-tetrazol-5-yl)benzamide is C[C@H](c1ccc(C(=O)Nc2nn[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]ethyl]-N-(2H-tetrazol-5-yl)benzamide?

The InChIKey is PFOUJNFXNRYXCU-BYXSPJLHSA-N. The full InChI is InChI=1S/C28H31Cl2N7O2/c1-16(17-5-7-18(8-6-17)24(38)31-26-33-35-36-34-26)37-25(39)23(19-13-21(29)15-22(30)14-19)32-28(37)11-9-20(10-12-28)27(2,3)4/h5-8,13-16,20H,9-12H2,1-4H3,(H2,31,33,34,35,36,38)/t16-,20?,28?/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]ethyl]-N-(2H-tetrazol-5-yl)benzamide?

4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 568.51 g/mol, XLogP of 6.08, 5 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]ethyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 58352954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).