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

C30H34F3N3O4 — CID 58352975

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

3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (PubChem CID 58352975) has the molecular formula C30H34F3N3O4 and a molecular weight of 557.61 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• PubChem CID: 58352975
• Molecular Formula: C30H34F3N3O4
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.25
• IUPAC Name: 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid
• SMILES: CCC1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2[C@H](CC)c1ccc(C(=O)NCCC(=O)O)cc1
• InChI: InChI=1S/C30H34F3N3O4/c1-3-19-13-16-29(17-14-19)35-26(21-9-11-23(12-10-21)30(31,32)33)28(40)36(29)24(4-2)20-5-7-22(8-6-20)27(39)34-18-15-25(37)38/h5-12,19,24H,3-4,13-18H2,1-2H3,(H,34,39)(H,37,38)/t19?,24-,29?/m1/s1
• InChIKey: KPLBBOXRADPOEW-QTXUUQOPSA-N
• XLogP: 5.99
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid (CID 58352975) is 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is CCC1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2[C@H](CC)c1ccc(C(=O)NCCC(=O)O)cc1.

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

The InChIKey is KPLBBOXRADPOEW-QTXUUQOPSA-N. The full InChI is InChI=1S/C30H34F3N3O4/c1-3-19-13-16-29(17-14-19)35-26(21-9-11-23(12-10-21)30(31,32)33)28(40)36(29)24(4-2)20-5-7-22(8-6-20)27(39)34-18-15-25(37)38/h5-12,19,24H,3-4,13-18H2,1-2H3,(H,34,39)(H,37,38)/t19?,24-,29?/m1/s1.

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

3-[[4-[(1R)-1-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid has a molecular weight of 557.61 g/mol, XLogP of 5.99, 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-[8-ethyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58352975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).