2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid

C24H20ClF3N4O7 — CID 87270629

About 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid

2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid (PubChem CID 87270629) has the molecular formula C24H20ClF3N4O7 and a molecular weight of 568.89 g/mol. Its IUPAC name is 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid
• PubChem CID: 87270629
• Molecular Formula: C24H20ClF3N4O7
• Molecular Weight: 568.89 g/mol
• Exact Mass: 568.10
• IUPAC Name: 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid
• SMILES: NC(NC(=O)c1c(O)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)n(Cc2ccccc2Cl)c1=O)C(=O)O
• InChI: InChI=1S/C24H20ClF3N4O7/c25-14-4-2-1-3-12(14)10-32-21(36)15(17(33)16(22(32)37)20(35)31-18(29)23(38)39)19(34)30-9-11-5-7-13(8-6-11)24(26,27)28/h1-8,18,33,36H,9-10,29H2,(H,30,34)(H,31,35)(H,38,39)
• InChIKey: UXMHLZIBIMGCAC-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 183.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.89
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The IUPAC name of 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid (CID 87270629) is 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The canonical SMILES for 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid is NC(NC(=O)c1c(O)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)n(Cc2ccccc2Cl)c1=O)C(=O)O.

What is the InChIKey of 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

The InChIKey is UXMHLZIBIMGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O7/c25-14-4-2-1-3-12(14)10-32-21(36)15(17(33)16(22(32)37)20(35)31-18(29)23(38)39)19(34)30-9-11-5-7-13(8-6-11)24(26,27)28/h1-8,18,33,36H,9-10,29H2,(H,30,34)(H,31,35)(H,38,39).

What are the key properties of 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid?

2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid has a molecular weight of 568.89 g/mol, XLogP of 2.01, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 87270629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).