2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C34H34F3N3O7 — CID 118113220

About 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118113220) has the molecular formula C34H34F3N3O7 and a molecular weight of 653.65 g/mol. Its IUPAC name is 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 118113220
• Molecular Formula: C34H34F3N3O7
• Molecular Weight: 653.65 g/mol
• Exact Mass: 653.23
• IUPAC Name: 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)CNC(=O)C1=C(O)CC2(CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C32H33N3O5.C2HF3O2/c36-27-19-32(15-17-34(18-16-32)21-23-7-3-1-4-8-23)35(31(40)29(27)30(39)33-20-28(37)38)22-24-11-13-26(14-12-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,36H,15-22H2,(H,33,39)(H,37,38);(H,6,7)
• InChIKey: WYYLZKLTHILSRZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 147.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.65
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 118113220) is 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CNC(=O)C1=C(O)CC2(CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O.

What is the InChIKey of 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is WYYLZKLTHILSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O5.C2HF3O2/c36-27-19-32(15-17-34(18-16-32)21-23-7-3-1-4-8-23)35(31(40)29(27)30(39)33-20-28(37)38)22-24-11-13-26(14-12-24)25-9-5-2-6-10-25;3-2(4,5)1(6)7/h1-14,36H,15-22H2,(H,33,39)(H,37,38);(H,6,7).

What are the key properties of 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid?

2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 653.65 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-benzyl-4-hydroxy-2-oxo-1-[(4-phenylphenyl)methyl]-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118113220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).