(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride

C25H25ClF3N3O5 — CID 68687521

About (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride

(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride (PubChem CID 68687521) has the molecular formula C25H25ClF3N3O5 and a molecular weight of 539.94 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride
• PubChem CID: 68687521
• Molecular Formula: C25H25ClF3N3O5
• Molecular Weight: 539.94 g/mol
• Exact Mass: 539.14
• IUPAC Name: (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride
• SMILES: CC(C)(C[C@H](N)C(=O)O)[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl
• InChI: InChI=1S/C25H24F3N3O5.ClH/c1-24(2,11-18(29)22(33)34)20-12-31(23(35)36-20)14-8-7-13-9-19(30-21(32)16(13)10-14)15-5-3-4-6-17(15)25(26,27)28;/h3-10,18,20H,11-12,29H2,1-2H3,(H,30,32)(H,33,34);1H/t18-,20+;/m0./s1
• InChIKey: XXUCHIQOCZWBGE-VKLKMBQZSA-N
• XLogP: 4.79
• TPSA: 125.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.94
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride?

The IUPAC name of (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride (CID 68687521) is (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride is CC(C)(C[C@H](N)C(=O)O)[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1.Cl.

What is the InChIKey of (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride?

The InChIKey is XXUCHIQOCZWBGE-VKLKMBQZSA-N. The full InChI is InChI=1S/C25H24F3N3O5.ClH/c1-24(2,11-18(29)22(33)34)20-12-31(23(35)36-20)14-8-7-13-9-19(30-21(32)16(13)10-14)15-5-3-4-6-17(15)25(26,27)28;/h3-10,18,20H,11-12,29H2,1-2H3,(H,30,32)(H,33,34);1H/t18-,20+;/m0./s1.

What are the key properties of (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride?

(2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride has a molecular weight of 539.94 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-4-methyl-4-[(5S)-2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]pentanoic acid;hydrochloride is sourced from PubChem (CID 68687521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).