3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid

C32H37F3N4O4 — CID 76730326

About 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid

3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid (PubChem CID 76730326) has the molecular formula C32H37F3N4O4 and a molecular weight of 598.67 g/mol. Its IUPAC name is 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid
• PubChem CID: 76730326
• Molecular Formula: C32H37F3N4O4
• Molecular Weight: 598.67 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid
• SMILES: CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2C(c1ccc(C(=O)NCCC(=O)O)cn1)C1CC1
• InChI: InChI=1S/C32H37F3N4O4/c1-30(2,3)22-11-14-31(15-12-22)38-26(20-5-4-6-23(17-20)32(33,34)35)29(43)39(31)27(19-7-8-19)24-10-9-21(18-37-24)28(42)36-16-13-25(40)41/h4-6,9-10,17-19,22,27H,7-8,11-16H2,1-3H3,(H,36,42)(H,40,41)
• InChIKey: VOYFUKAQLOIEPR-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 111.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.67
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid (CID 76730326) is 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)C(=O)N2C(c1ccc(C(=O)NCCC(=O)O)cn1)C1CC1.

What is the InChIKey of 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid?

The InChIKey is VOYFUKAQLOIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O4/c1-30(2,3)22-11-14-31(15-12-22)38-26(20-5-4-6-23(17-20)32(33,34)35)29(43)39(31)27(19-7-8-19)24-10-9-21(18-37-24)28(42)36-16-13-25(40)41/h4-6,9-10,17-19,22,27H,7-8,11-16H2,1-3H3,(H,36,42)(H,40,41).

What are the key properties of 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid?

3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid has a molecular weight of 598.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[[8-tert-butyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]pyridine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 76730326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).