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

C25H23F3N4O6 — CID 68684428

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

(2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid (PubChem CID 68684428) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid
• PubChem CID: 68684428
• Molecular Formula: C25H23F3N4O6
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid
• SMILES: NCC(=O)C(CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)[C@H](N)C(=O)O
• InChI: InChI=1S/C25H23F3N4O6/c26-25(27,28)18-4-2-1-3-15(18)19-7-12-5-6-13(8-16(12)22(34)31-19)32-11-14(38-24(32)37)9-17(20(33)10-29)21(30)23(35)36/h1-8,14,17,21H,9-11,29-30H2,(H,31,34)(H,35,36)/t14?,17?,21-/m0/s1
• InChIKey: ALEQCCFLSDYYGH-FXMMLYEBSA-N
• XLogP: 2.49
• TPSA: 168.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid (CID 68684428) is (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid.

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

The canonical SMILES for (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid is NCC(=O)C(CC1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1)[C@H](N)C(=O)O.

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

The InChIKey is ALEQCCFLSDYYGH-FXMMLYEBSA-N. The full InChI is InChI=1S/C25H23F3N4O6/c26-25(27,28)18-4-2-1-3-15(18)19-7-12-5-6-13(8-16(12)22(34)31-19)32-11-14(38-24(32)37)9-17(20(33)10-29)21(30)23(35)36/h1-8,14,17,21H,9-11,29-30H2,(H,31,34)(H,35,36)/t14?,17?,21-/m0/s1.

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

(2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid has a molecular weight of 532.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,5-diamino-4-oxo-3-[[2-oxo-3-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]-1,3-oxazolidin-5-yl]methyl]pentanoic acid is sourced from PubChem (CID 68684428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).