(3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid

C36H47Cl2N3O4 — CID 58353839

About (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid

(3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid (PubChem CID 58353839) has the molecular formula C36H47Cl2N3O4 and a molecular weight of 656.70 g/mol. Its IUPAC name is (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid
• PubChem CID: 58353839
• Molecular Formula: C36H47Cl2N3O4
• Molecular Weight: 656.70 g/mol
• Exact Mass: 655.29
• IUPAC Name: (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid
• SMILES: C[C@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C36H47Cl2N3O4/c1-22(18-30(42)43)39-32(44)24-10-8-23(9-11-24)29(14-15-34(2,3)4)41-33(45)31(25-19-27(37)21-28(38)20-25)40-36(41)16-12-26(13-17-36)35(5,6)7/h8-11,19-22,26,29H,12-18H2,1-7H3,(H,39,44)(H,42,43)/t22-,26?,29-,36?/m1/s1
• InChIKey: FKLMGSIRRLOLAI-KKUHACJMSA-N
• XLogP: 8.72
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid?

The IUPAC name of (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid (CID 58353839) is (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid.

What is the SMILES notation for (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid?

The canonical SMILES for (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid is C[C@H](CC(=O)O)NC(=O)c1ccc([C@@H](CCC(C)(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1.

What is the InChIKey of (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid?

The InChIKey is FKLMGSIRRLOLAI-KKUHACJMSA-N. The full InChI is InChI=1S/C36H47Cl2N3O4/c1-22(18-30(42)43)39-32(44)24-10-8-23(9-11-24)29(14-15-34(2,3)4)41-33(45)31(25-19-27(37)21-28(38)20-25)40-36(41)16-12-26(13-17-36)35(5,6)7/h8-11,19-22,26,29H,12-18H2,1-7H3,(H,39,44)(H,42,43)/t22-,26?,29-,36?/m1/s1.

What are the key properties of (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid?

(3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid has a molecular weight of 656.70 g/mol, XLogP of 8.72, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]benzoyl]amino]butanoic acid is sourced from PubChem (CID 58353839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).