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

C30H36F3N3O5 — CID 58653107

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

3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 58653107) 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-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• PubChem CID: 58653107
• Molecular Formula: C30H36F3N3O5
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.26
• IUPAC Name: 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCC(O)C(=O)O)cc1
• InChI: InChI=1S/C30H36F3N3O5/c1-28(2,3)21-12-14-29(15-13-21)18-35(23-10-8-22(9-11-23)30(31,32)33)27(41)36(29)17-19-4-6-20(7-5-19)25(38)34-16-24(37)26(39)40/h4-11,21,24,37H,12-18H2,1-3H3,(H,34,38)(H,39,40)
• InChIKey: QYPSYMTVSXQXKR-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The IUPAC name of 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 58653107) is 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

What is the SMILES notation for 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The canonical SMILES for 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC2(CC1)CN(c1ccc(C(F)(F)F)cc1)C(=O)N2Cc1ccc(C(=O)NCC(O)C(=O)O)cc1.

What is the InChIKey of 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

The InChIKey is QYPSYMTVSXQXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F3N3O5/c1-28(2,3)21-12-14-29(15-13-21)18-35(23-10-8-22(9-11-23)30(31,32)33)27(41)36(29)17-19-4-6-20(7-5-19)25(38)34-16-24(37)26(39)40/h4-11,21,24,37H,12-18H2,1-3H3,(H,34,38)(H,39,40).

What are the key properties of 3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?

3-[[4-[[8-tert-butyl-2-oxo-3-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 575.63 g/mol, XLogP of 5.30, 7 rotatable bonds, 3 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-[4-(trifluoromethyl)phenyl]-1,3-diazaspiro[4.5]decan-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 58653107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).