3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid

C30H36F3N3O5 — CID 10257529

IUPAC3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1cccc(OC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H36F3N3O5/c1-28(2,3)22-11-14-29(15-12-22)19-35(23-5-4-6-24(17-23)41-30(31,32)33)27(40)36(29)18-20-7-9-21(10-8-20)26(39)34-16-13-25(37)38/h4-10,17,22H,11-16,18-19H2,1-3H3,(H,34,39)(H,37,38)
InChIKeySCUZBXVRWJQMGD-UHFFFAOYSA-N
MW575.63 g/mol
LogP6.21
Rot. Bonds8

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

3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10257529) has the molecular formula C30H36F3N3O5 and a molecular weight of 575.63 g/mol. Its IUPAC name is 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10257529
Molecular FormulaC30H36F3N3O5
Molecular Weight575.63 g/mol
Exact Mass575.26
IUPAC Name3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid
SMILESCC(C)(C)C1CCC2(CC1)CN(c1cccc(OC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C30H36F3N3O5/c1-28(2,3)22-11-14-29(15-12-22)19-35(23-5-4-6-24(17-23)41-30(31,32)33)27(40)36(29)18-20-7-9-21(10-8-20)26(39)34-16-13-25(37)38/h4-10,17,22H,11-16,18-19H2,1-3H3,(H,34,39)(H,37,38)
InChIKeySCUZBXVRWJQMGD-UHFFFAOYSA-N
XLogP6.21
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid (CID 10257529) is 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)CN(c1cccc(OC(F)(F)F)c1)C(=O)N2Cc1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SCUZBXVRWJQMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-28(2,3)22-11-14-29(15-12-22)19-35(23-5-4-6-24(17-23)41-30(31,32)33)27(40)36(29)18-20-7-9-21(10-8-20)26(39)34-16-13-25(37)38/h4-10,17,22H,11-16,18-19H2,1-3H3,(H,34,39)(H,37,38).
What are the key properties of 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 575.63 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[8-tert-butyl-2-oxo-3-[3-(trifluoromethoxy)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10257529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).