3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid

C33H41ClFN3O4 — CID 45380441

About 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 45380441) has the molecular formula C33H41ClFN3O4 and a molecular weight of 598.16 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• PubChem CID: 45380441
• Molecular Formula: C33H41ClFN3O4
• Molecular Weight: 598.16 g/mol
• Exact Mass: 597.28
• IUPAC Name: 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
• SMILES: CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2
• InChI: InChI=1S/C33H41ClFN3O4/c1-5-6-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-26(35)25(34)20-23)37-33(38)17-14-24(15-18-33)32(2,3)4/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40)/t24?,27-,33?/m1/s1
• InChIKey: BOVMLNVDIAVZLS-WZZFPTNTSA-N
• XLogP: 7.18
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.16
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (CID 45380441) is 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is CCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2.

What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

The InChIKey is BOVMLNVDIAVZLS-WZZFPTNTSA-N. The full InChI is InChI=1S/C33H41ClFN3O4/c1-5-6-7-27(21-8-10-22(11-9-21)30(41)36-19-16-28(39)40)38-31(42)29(23-12-13-26(35)25(34)20-23)37-33(38)17-14-24(15-18-33)32(2,3)4/h8-13,20,24,27H,5-7,14-19H2,1-4H3,(H,36,41)(H,39,40)/t24?,27-,33?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 598.16 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45380441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).