4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid

C49H57FN4O9S — CID 134372669

About 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid

4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (PubChem CID 134372669) has the molecular formula C49H57FN4O9S and a molecular weight of 897.08 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• PubChem CID: 134372669
• Molecular Formula: C49H57FN4O9S
• Molecular Weight: 897.08 g/mol
• Exact Mass: 896.38
• IUPAC Name: 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• SMILES: CC(C)Cc1ccc([C@H](C)C(=O)NCCOCCOCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)cc1
• InChI: InChI=1S/C49H57FN4O9S/c1-32(2)27-34-5-7-35(8-6-34)33(3)46(56)51-17-19-59-20-21-60-22-23-61-24-25-62-43-28-38-15-16-53-49(4,31-45(55)54-48-52-18-26-64-48)41(38)30-44(43)63-39-13-14-40(42(50)29-39)36-9-11-37(12-10-36)47(57)58/h5-14,18,26,28-30,32-33,53H,15-17,19-25,27,31H2,1-4H3,(H,51,56)(H,57,58)(H,52,54,55)/t33-,49+/m0/s1
• InChIKey: ASNNMIMSTHQXML-RSWWOLOTSA-N
• XLogP: 8.38
• TPSA: 166.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.08
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The IUPAC name of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (CID 134372669) is 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid.

What is the SMILES notation for 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The canonical SMILES for 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid is CC(C)Cc1ccc([C@H](C)C(=O)NCCOCCOCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)cc1.

What is the InChIKey of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The InChIKey is ASNNMIMSTHQXML-RSWWOLOTSA-N. The full InChI is InChI=1S/C49H57FN4O9S/c1-32(2)27-34-5-7-35(8-6-34)33(3)46(56)51-17-19-59-20-21-60-22-23-61-24-25-62-43-28-38-15-16-53-49(4,31-45(55)54-48-52-18-26-64-48)41(38)30-44(43)63-39-13-14-40(42(50)29-39)36-9-11-37(12-10-36)47(57)58/h5-14,18,26,28-30,32-33,53H,15-17,19-25,27,31H2,1-4H3,(H,51,56)(H,57,58)(H,52,54,55)/t33-,49+/m0/s1.

What are the key properties of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid has a molecular weight of 897.08 g/mol, XLogP of 8.38, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid is sourced from PubChem (CID 134372669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).