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

C32H38Cl2N6O2 — CID 58352784

About 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 58352784) has the molecular formula C32H38Cl2N6O2 and a molecular weight of 609.60 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]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• PubChem CID: 58352784
• Molecular Formula: C32H38Cl2N6O2
• Molecular Weight: 609.60 g/mol
• Exact Mass: 608.24
• IUPAC Name: 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• SMILES: CCC[C@H](c1ccc(C(=O)NCC2=NCN=N2)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C32H38Cl2N6O2/c1-5-6-26(20-7-9-21(10-8-20)29(41)35-18-27-36-19-37-39-27)40-30(42)28(22-15-24(33)17-25(34)16-22)38-32(40)13-11-23(12-14-32)31(2,3)4/h7-10,15-17,23,26H,5-6,11-14,18-19H2,1-4H3,(H,35,41)/t23?,26-,32?/m1/s1
• InChIKey: JGRLPGLXFSEUMO-LOBGPBDSSA-N
• XLogP: 7.65
• TPSA: 98.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.60
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
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]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (CID 58352784) is 4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is CCC[C@H](c1ccc(C(=O)NCC2=NCN=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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The InChIKey is JGRLPGLXFSEUMO-LOBGPBDSSA-N. The full InChI is InChI=1S/C32H38Cl2N6O2/c1-5-6-26(20-7-9-21(10-8-20)29(41)35-18-27-36-19-37-39-27)40-30(42)28(22-15-24(33)17-25(34)16-22)38-32(40)13-11-23(12-14-32)31(2,3)4/h7-10,15-17,23,26H,5-6,11-14,18-19H2,1-4H3,(H,35,41)/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]butyl]-N-(3H-1,2,4-triazol-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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 609.60 g/mol, XLogP of 7.65, 8 rotatable bonds, 1 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]butyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58352784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).