3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

C33H42F3N3O5 — CID 143970739

IUPAC3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESC=C(/C=C(\C=C/C)C1=NC2(CCC(C(C)(C)C)CC2)N(CC(C)(O)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O)C(F)(F)F
InChIInChI=1S/C33H42F3N3O5/c1-7-8-23(19-21(2)33(34,35)36)27-29(43)39(32(38-27)16-13-24(14-17-32)30(3,4)5)20-31(6,44)25-11-9-22(10-12-25)28(42)37-18-15-26(40)41/h7-12,19,24,44H,2,13-18,20H2,1,3-6H3,(H,37,42)(H,40,41)/b8-7-,23-19+
InChIKeyZDKDANFAYKANDG-ASCKGVDRSA-N
MW617.71 g/mol
LogP5.94
Rot. Bonds10

About 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 143970739) has the molecular formula C33H42F3N3O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
PubChem CID143970739
Molecular FormulaC33H42F3N3O5
Molecular Weight617.71 g/mol
Exact Mass617.31
IUPAC Name3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESC=C(/C=C(\C=C/C)C1=NC2(CCC(C(C)(C)C)CC2)N(CC(C)(O)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O)C(F)(F)F
InChIInChI=1S/C33H42F3N3O5/c1-7-8-23(19-21(2)33(34,35)36)27-29(43)39(32(38-27)16-13-24(14-17-32)30(3,4)5)20-31(6,44)25-11-9-22(10-12-25)28(42)37-18-15-26(40)41/h7-12,19,24,44H,2,13-18,20H2,1,3-6H3,(H,37,42)(H,40,41)/b8-7-,23-19+
InChIKeyZDKDANFAYKANDG-ASCKGVDRSA-N
XLogP5.94
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (CID 143970739) is 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid is C=C(/C=C(\C=C/C)C1=NC2(CCC(C(C)(C)C)CC2)N(CC(C)(O)c2ccc(C(=O)NCCC(=O)O)cc2)C1=O)C(F)(F)F.
What is the InChIKey of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZDKDANFAYKANDG-ASCKGVDRSA-N. The full InChI is InChI=1S/C33H42F3N3O5/c1-7-8-23(19-21(2)33(34,35)36)27-29(43)39(32(38-27)16-13-24(14-17-32)30(3,4)5)20-31(6,44)25-11-9-22(10-12-25)28(42)37-18-15-26(40)41/h7-12,19,24,44H,2,13-18,20H2,1,3-6H3,(H,37,42)(H,40,41)/b8-7-,23-19+.
What are the key properties of 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 617.71 g/mol, XLogP of 5.94, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[8-tert-butyl-3-oxo-2-[(3E,5Z)-2-(trifluoromethyl)hepta-1,3,5-trien-4-yl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 143970739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).