4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid

C28H26F3N3O7 — CID 10076807

About 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid

4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid (PubChem CID 10076807) has the molecular formula C28H26F3N3O7 and a molecular weight of 573.52 g/mol. Its IUPAC name is 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid
• PubChem CID: 10076807
• Molecular Formula: C28H26F3N3O7
• Molecular Weight: 573.52 g/mol
• Exact Mass: 573.17
• IUPAC Name: 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccc(C(=O)O)cc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
• InChI: InChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-8-10-19(11-9-18)26(38)39)13-12-20(25(34)37)32-27(40)41-15-17-6-4-3-5-7-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39)
• InChIKey: JGJRMASJWXOHBR-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 143.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.52
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid?

The IUPAC name of 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid (CID 10076807) is 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid.

What is the SMILES notation for 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid?

The canonical SMILES for 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid is CC(C)C(NC(=O)Cn1c(-c2ccc(C(=O)O)cc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F.

What is the InChIKey of 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid?

The InChIKey is JGJRMASJWXOHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O7/c1-16(2)23(24(36)28(29,30)31)33-22(35)14-34-21(18-8-10-19(11-9-18)26(38)39)13-12-20(25(34)37)32-27(40)41-15-17-6-4-3-5-7-17/h3-13,16,23H,14-15H2,1-2H3,(H,32,40)(H,33,35)(H,38,39).

What are the key properties of 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid?

4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid has a molecular weight of 573.52 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-oxo-1-[2-oxo-2-[(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)amino]ethyl]-5-(phenylmethoxycarbonylamino)-2-pyridinyl]benzoic acid is sourced from PubChem (CID 10076807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).