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

C34H32F3N3O6 — CID 118113223

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

2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (PubChem CID 118113223) has the molecular formula C34H32F3N3O6 and a molecular weight of 635.64 g/mol. Its IUPAC name is 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
• PubChem CID: 118113223
• Molecular Formula: C34H32F3N3O6
• Molecular Weight: 635.64 g/mol
• Exact Mass: 635.22
• IUPAC Name: 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)C1=C(OC(=O)C(F)(F)F)CC2(CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccc3)cc2)C1=O
• InChI: InChI=1S/C34H32F3N3O6/c35-34(36,37)32(45)46-27-19-33(15-17-39(18-16-33)21-23-7-3-1-4-8-23)40(31(44)29(27)30(43)38-20-28(41)42)22-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-14H,15-22H2,(H,38,43)(H,41,42)
• InChIKey: DCWPSHCFYFYQTO-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 116.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.64
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid (CID 118113223) is 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid.

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

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

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

The InChIKey is DCWPSHCFYFYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N3O6/c35-34(36,37)32(45)46-27-19-33(15-17-39(18-16-33)21-23-7-3-1-4-8-23)40(31(44)29(27)30(43)38-20-28(41)42)22-24-11-13-26(14-12-24)25-9-5-2-6-10-25/h1-14H,15-22H2,(H,38,43)(H,41,42).

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

2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid has a molecular weight of 635.64 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-benzyl-2-oxo-1-[(4-phenylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)oxy-1,9-diazaspiro[5.5]undec-3-ene-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118113223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).