3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

C30H35F2N3O4 — CID 58353532

About 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 58353532) has the molecular formula C30H35F2N3O4 and a molecular weight of 539.62 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• PubChem CID: 58353532
• Molecular Formula: C30H35F2N3O4
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
• SMILES: CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2F)=NC12CC(C)CC(C)C2
• InChI: InChI=1S/C30H35F2N3O4/c1-4-6-24(20-9-11-21(12-10-20)28(38)33-14-13-25(36)37)35-29(39)27(22-7-5-8-23(31)26(22)32)34-30(35)16-18(2)15-19(3)17-30/h5,7-12,18-19,24H,4,6,13-17H2,1-3H3,(H,33,38)(H,36,37)/t18?,19?,24-,30?/m1/s1
• InChIKey: IDZUXHVVRLPZFD-AXKDSNEBSA-N
• XLogP: 5.49
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid (CID 58353532) is 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The canonical SMILES for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cccc(F)c2F)=NC12CC(C)CC(C)C2.

What is the InChIKey of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

The InChIKey is IDZUXHVVRLPZFD-AXKDSNEBSA-N. The full InChI is InChI=1S/C30H35F2N3O4/c1-4-6-24(20-9-11-21(12-10-20)28(38)33-14-13-25(36)37)35-29(39)27(22-7-5-8-23(31)26(22)32)34-30(35)16-18(2)15-19(3)17-30/h5,7-12,18-19,24H,4,6,13-17H2,1-3H3,(H,33,38)(H,36,37)/t18?,19?,24-,30?/m1/s1.

What are the key properties of 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid?

3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 539.62 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(1R)-1-[2-(2,3-difluorophenyl)-7,9-dimethyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58353532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).