5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid

C24H21F6N3O5 — CID 87988335

About 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid

5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 87988335) has the molecular formula C24H21F6N3O5 and a molecular weight of 545.44 g/mol. Its IUPAC name is 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 87988335
• Molecular Formula: C24H21F6N3O5
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.14
• IUPAC Name: 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CN1C(=O)c2ccccc2C(C(=O)NC(CCC(N)=O)C(=O)O)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H21F6N3O5/c1-33-19(11-8-12(23(25,26)27)10-13(9-11)24(28,29)30)18(14-4-2-3-5-15(14)21(33)36)20(35)32-16(22(37)38)6-7-17(31)34/h2-5,8-10,16,18-19H,6-7H2,1H3,(H2,31,34)(H,32,35)(H,37,38)
• InChIKey: CNBQTLQMAJBPMI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 129.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid (CID 87988335) is 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid is CN1C(=O)c2ccccc2C(C(=O)NC(CCC(N)=O)C(=O)O)C1c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is CNBQTLQMAJBPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3O5/c1-33-19(11-8-12(23(25,26)27)10-13(9-11)24(28,29)30)18(14-4-2-3-5-15(14)21(33)36)20(35)32-16(22(37)38)6-7-17(31)34/h2-5,8-10,16,18-19H,6-7H2,1H3,(H2,31,34)(H,32,35)(H,37,38).

What are the key properties of 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid?

5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 545.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[3-[3,5-bis(trifluoromethyl)phenyl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87988335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).