(3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C31H30F4N4O4 — CID 134311561

About (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311561) has the molecular formula C31H30F4N4O4 and a molecular weight of 598.60 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311561
• Molecular Formula: C31H30F4N4O4
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.22
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C31H30F4N4O4/c32-24-11-10-22(17-23(24)31(33,34)35)37-29(42)25(14-15-36)38-30(43)26-16-20-8-4-5-9-21(20)18-39(26)28(41)13-12-27(40)19-6-2-1-3-7-19/h1-11,17,25-26H,12-16,18,36H2,(H,37,42)(H,38,43)/t25-,26-/m0/s1
• InChIKey: MSOIARLLRMYYIV-UIOOFZCWSA-N
• XLogP: 4.23
• TPSA: 121.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311561) is (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is NCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)Nc1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is MSOIARLLRMYYIV-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H30F4N4O4/c32-24-11-10-22(17-23(24)31(33,34)35)37-29(42)25(14-15-36)38-30(43)26-16-20-8-4-5-9-21(20)18-39(26)28(41)13-12-27(40)19-6-2-1-3-7-19/h1-11,17,25-26H,12-16,18,36H2,(H,37,42)(H,38,43)/t25-,26-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 598.60 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-[4-fluoro-3-(trifluoromethyl)anilino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).