methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate

C36H47Cl2N3O4 — CID 58353644

About methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate

methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate (PubChem CID 58353644) has the molecular formula C36H47Cl2N3O4 and a molecular weight of 656.70 g/mol. Its IUPAC name is methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate
• PubChem CID: 58353644
• Molecular Formula: C36H47Cl2N3O4
• Molecular Weight: 656.70 g/mol
• Exact Mass: 655.29
• IUPAC Name: methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate
• SMILES: COC(=O)C[C@H](C)NC(=O)c1ccc([C@@H](CCC(C)C)N2C(=O)C(c3cc(Cl)cc(Cl)c3)=NC23CCC(C(C)(C)C)CC3)cc1
• InChI: InChI=1S/C36H47Cl2N3O4/c1-22(2)8-13-30(24-9-11-25(12-10-24)33(43)39-23(3)18-31(42)45-7)41-34(44)32(26-19-28(37)21-29(38)20-26)40-36(41)16-14-27(15-17-36)35(4,5)6/h9-12,19-23,27,30H,8,13-18H2,1-7H3,(H,39,43)/t23-,27?,30+,36?/m0/s1
• InChIKey: BMWPVUTXMSLQMV-FSPQFORASA-N
• XLogP: 8.42
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.70
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate (CID 58353644) is methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate.

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

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

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

The InChIKey is BMWPVUTXMSLQMV-FSPQFORASA-N. The full InChI is InChI=1S/C36H47Cl2N3O4/c1-22(2)8-13-30(24-9-11-25(12-10-24)33(43)39-23(3)18-31(42)45-7)41-34(44)32(26-19-28(37)21-29(38)20-26)40-36(41)16-14-27(15-17-36)35(4,5)6/h9-12,19-23,27,30H,8,13-18H2,1-7H3,(H,39,43)/t23-,27?,30+,36?/m0/s1.

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

methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate has a molecular weight of 656.70 g/mol, XLogP of 8.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[[4-[(1R)-1-[8-tert-butyl-2-(3,5-dichlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]benzoyl]amino]butanoate is sourced from PubChem (CID 58353644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).