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

C34H42F3N3O5 — CID 45380458

IUPAC3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H42F3N3O5/c1-5-6-7-27(22-8-10-24(11-9-22)30(43)38-21-18-28(41)42)40-31(44)29(23-12-14-26(15-13-23)45-34(35,36)37)39-33(40)19-16-25(17-20-33)32(2,3)4/h8-15,25,27H,5-7,16-21H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1
InChIKeyFKJORAVVWNEORP-MNHRABBLSA-N
MW629.72 g/mol
LogP7.29
Rot. Bonds11

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

3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (PubChem CID 45380458) has the molecular formula C34H42F3N3O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
PubChem CID45380458
Molecular FormulaC34H42F3N3O5
Molecular Weight629.72 g/mol
Exact Mass629.31
IUPAC Name3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid
SMILESCCCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2ccc(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C34H42F3N3O5/c1-5-6-7-27(22-8-10-24(11-9-22)30(43)38-21-18-28(41)42)40-31(44)29(23-12-14-26(15-13-23)45-34(35,36)37)39-33(40)19-16-25(17-20-33)32(2,3)4/h8-15,25,27H,5-7,16-21H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1
InChIKeyFKJORAVVWNEORP-MNHRABBLSA-N
XLogP7.29
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-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-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid (CID 45380458) is 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-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-3-oxo-2-[4-(trifluoromethoxy)phenyl]-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-3-oxo-2-[4-(trifluoromethoxy)phenyl]-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(OC(F)(F)F)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is FKJORAVVWNEORP-MNHRABBLSA-N. The full InChI is InChI=1S/C34H42F3N3O5/c1-5-6-7-27(22-8-10-24(11-9-22)30(43)38-21-18-28(41)42)40-31(44)29(23-12-14-26(15-13-23)45-34(35,36)37)39-33(40)19-16-25(17-20-33)32(2,3)4/h8-15,25,27H,5-7,16-21H2,1-4H3,(H,38,43)(H,41,42)/t25?,27-,33?/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 629.72 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 45380458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).