methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate

C32H38F3N3O5 — CID 58352800

IUPACmethyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCN2C(=O)C(c3ccc(OC(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C32H38F3N3O5/c1-30(2,3)24-13-17-31(18-14-24)37-27(22-9-11-25(12-10-22)43-32(33,34)35)29(41)38(31)20-16-21-5-7-23(8-6-21)28(40)36-19-15-26(39)42-4/h5-12,24H,13-20H2,1-4H3,(H,36,40)
InChIKeyKUSDJMBDTSPDJF-UHFFFAOYSA-N
MW601.67 g/mol
LogP5.68
Rot. Bonds9

About methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate

methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (PubChem CID 58352800) has the molecular formula C32H38F3N3O5 and a molecular weight of 601.67 g/mol. Its IUPAC name is methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
PubChem CID58352800
Molecular FormulaC32H38F3N3O5
Molecular Weight601.67 g/mol
Exact Mass601.28
IUPAC Namemethyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(CCN2C(=O)C(c3ccc(OC(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1
InChIInChI=1S/C32H38F3N3O5/c1-30(2,3)24-13-17-31(18-14-24)37-27(22-9-11-25(12-10-22)43-32(33,34)35)29(41)38(31)20-16-21-5-7-23(8-6-21)28(40)36-19-15-26(39)42-4/h5-12,24H,13-20H2,1-4H3,(H,36,40)
InChIKeyKUSDJMBDTSPDJF-UHFFFAOYSA-N
XLogP5.68
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate (CID 58352800) is methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(CCN2C(=O)C(c3ccc(OC(F)(F)F)cc3)=NC23CCC(C(C)(C)C)CC3)cc1.
What is the InChIKey of methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
The InChIKey is KUSDJMBDTSPDJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F3N3O5/c1-30(2,3)24-13-17-31(18-14-24)37-27(22-9-11-25(12-10-22)43-32(33,34)35)29(41)38(31)20-16-21-5-7-23(8-6-21)28(40)36-19-15-26(39)42-4/h5-12,24H,13-20H2,1-4H3,(H,36,40).
What are the key properties of methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate?
methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate has a molecular weight of 601.67 g/mol, XLogP of 5.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[2-[8-tert-butyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]ethyl]benzoyl]amino]propanoate is sourced from PubChem (CID 58352800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).