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

C47H53FN4O8S — CID 134367895

IUPAC4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCOCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)cc1
InChIInChI=1S/C47H53FN4O8S/c1-30(2)25-32-5-7-33(8-6-32)31(3)44(54)49-17-19-57-20-21-58-22-23-59-41-26-36-15-16-51-47(4,29-43(53)52-46-50-18-24-61-46)39(36)28-42(41)60-37-13-14-38(40(48)27-37)34-9-11-35(12-10-34)45(55)56/h5-14,18,24,26-28,30-31,51H,15-17,19-23,25,29H2,1-4H3,(H,49,54)(H,55,56)(H,50,52,53)/t31-,47+/m0/s1
InChIKeyHADFLKQHWLBDQG-PALAAAGMSA-N
MW853.03 g/mol
LogP8.36
Rot. Bonds21

About 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 134367895) has the molecular formula C47H53FN4O8S and a molecular weight of 853.03 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 Name4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 CID134367895
Molecular FormulaC47H53FN4O8S
Molecular Weight853.03 g/mol
Exact Mass852.36
IUPAC Name4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]ethoxy]ethoxy]ethoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
SMILESCC(C)Cc1ccc([C@H](C)C(=O)NCCOCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)cc1
InChIInChI=1S/C47H53FN4O8S/c1-30(2)25-32-5-7-33(8-6-32)31(3)44(54)49-17-19-57-20-21-58-22-23-59-41-26-36-15-16-51-47(4,29-43(53)52-46-50-18-24-61-46)39(36)28-42(41)60-37-13-14-38(40(48)27-37)34-9-11-35(12-10-34)45(55)56/h5-14,18,24,26-28,30-31,51H,15-17,19-23,25,29H2,1-4H3,(H,49,54)(H,55,56)(H,50,52,53)/t31-,47+/m0/s1
InChIKeyHADFLKQHWLBDQG-PALAAAGMSA-N
XLogP8.36
TPSA157.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.03
LogP ≤ 58.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 134367895) is 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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)NCCOCCOCCOc2cc3c(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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 HADFLKQHWLBDQG-PALAAAGMSA-N. The full InChI is InChI=1S/C47H53FN4O8S/c1-30(2)25-32-5-7-33(8-6-32)31(3)44(54)49-17-19-57-20-21-58-22-23-59-41-26-36-15-16-51-47(4,29-43(53)52-46-50-18-24-61-46)39(36)28-42(41)60-37-13-14-38(40(48)27-37)34-9-11-35(12-10-34)45(55)56/h5-14,18,24,26-28,30-31,51H,15-17,19-23,25,29H2,1-4H3,(H,49,54)(H,55,56)(H,50,52,53)/t31-,47+/m0/s1.
What are the key properties of 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 853.03 g/mol, XLogP of 8.36, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[[(1R)-1-methyl-6-[2-[2-[2-[[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]amino]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 134367895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).