3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

C32H43F3N4O5 — CID 91381347

IUPAC3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESC/C(=C\C/C=C(\N)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/C32H43F3N4O5/c1-20(32(33,34)35)7-6-8-24(36)26-28(43)39(31(38-26)16-13-22(14-17-31)29(2,3)4)19-30(5,44)23-11-9-21(10-12-23)27(42)37-18-15-25(40)41/h7-12,22,44H,6,13-19,36H2,1-5H3,(H,37,42)(H,40,41)/b20-7+,24-8-
InChIKeyZQSHZBULPYUITR-RZSLNZOWSA-N
MW620.71 g/mol
LogP5.06
Rot. Bonds10

About 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 91381347) has the molecular formula C32H43F3N4O5 and a molecular weight of 620.71 g/mol. Its IUPAC name is 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
PubChem CID91381347
Molecular FormulaC32H43F3N4O5
Molecular Weight620.71 g/mol
Exact Mass620.32
IUPAC Name3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid
SMILESC/C(=C\C/C=C(\N)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/C32H43F3N4O5/c1-20(32(33,34)35)7-6-8-24(36)26-28(43)39(31(38-26)16-13-22(14-17-31)29(2,3)4)19-30(5,44)23-11-9-21(10-12-23)27(42)37-18-15-25(40)41/h7-12,22,44H,6,13-19,36H2,1-5H3,(H,37,42)(H,40,41)/b20-7+,24-8-
InChIKeyZQSHZBULPYUITR-RZSLNZOWSA-N
XLogP5.06
TPSA145.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 55.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-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-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid (CID 91381347) is 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-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-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-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-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-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(\N)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-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is ZQSHZBULPYUITR-RZSLNZOWSA-N. The full InChI is InChI=1S/C32H43F3N4O5/c1-20(32(33,34)35)7-6-8-24(36)26-28(43)39(31(38-26)16-13-22(14-17-31)29(2,3)4)19-30(5,44)23-11-9-21(10-12-23)27(42)37-18-15-25(40)41/h7-12,22,44H,6,13-19,36H2,1-5H3,(H,37,42)(H,40,41)/b20-7+,24-8-.
What are the key properties of 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 620.71 g/mol, XLogP of 5.06, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-[(1Z,4E)-1-amino-6,6,6-trifluoro-5-methylhexa-1,4-dienyl]-8-tert-butyl-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-2-hydroxypropan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 91381347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).