3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

C27H26Cl2F3N3O4 — CID 58352976

About 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 58352976) has the molecular formula C27H26Cl2F3N3O4 and a molecular weight of 584.42 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352976
• Molecular Formula: C27H26Cl2F3N3O4
• Molecular Weight: 584.42 g/mol
• Exact Mass: 583.13
• IUPAC Name: 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid
• SMILES: C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(F)(F)F)CC2
• InChI: InChI=1S/C27H26Cl2F3N3O4/c1-15(16-2-4-17(5-3-16)24(38)33-11-8-22(36)37)35-25(39)23(18-12-20(28)14-21(29)13-18)34-26(35)9-6-19(7-10-26)27(30,31)32/h2-5,12-15,19H,6-11H2,1H3,(H,33,38)(H,36,37)/t15-,19?,26?/m1/s1
• InChIKey: IHRKZCZXQXFQQV-GTNZPDLFSA-N
• XLogP: 6.04
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.42
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid (CID 58352976) is 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is C[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC12CCC(C(F)(F)F)CC2.

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

The InChIKey is IHRKZCZXQXFQQV-GTNZPDLFSA-N. The full InChI is InChI=1S/C27H26Cl2F3N3O4/c1-15(16-2-4-17(5-3-16)24(38)33-11-8-22(36)37)35-25(39)23(18-12-20(28)14-21(29)13-18)34-26(35)9-6-19(7-10-26)27(30,31)32/h2-5,12-15,19H,6-11H2,1H3,(H,33,38)(H,36,37)/t15-,19?,26?/m1/s1.

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

3-[[4-[(1R)-1-[2-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 584.42 g/mol, XLogP of 6.04, 7 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-(3,5-dichlorophenyl)-3-oxo-8-(trifluoromethyl)-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).