4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid

C62H73FN8O14S2 — CID 155317638

About 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (PubChem CID 155317638) has the molecular formula C62H73FN8O14S2 and a molecular weight of 1237.44 g/mol. Its IUPAC name is 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• PubChem CID: 155317638
• Molecular Formula: C62H73FN8O14S2
• Molecular Weight: 1237.44 g/mol
• Exact Mass: 1236.47
• IUPAC Name: 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCC(=O)NCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)C(C)(C)C)cc1
• InChI: InChI=1S/C62H73FN8O14S2/c1-38-55(87-37-67-38)41-8-6-39(7-9-41)33-66-57(76)49-29-44(72)34-71(49)58(77)56(61(2,3)4)69-54(75)36-83-24-22-81-21-23-82-35-53(74)64-18-20-80-25-26-84-50-28-43-16-17-68-62(5,32-52(73)70-60-65-19-27-86-60)47(43)31-51(50)85-45-14-15-46(48(63)30-45)40-10-12-42(13-11-40)59(78)79/h6-15,19,27-28,30-31,37,44,49,56,68,72H,16-18,20-26,29,32-36H2,1-5H3,(H,64,74)(H,66,76)(H,69,75)(H,78,79)(H,65,70,73)/t44-,49+,56?,62-/m1/s1
• InChIKey: GJEBCKOOFILNMM-ITBFXPOESA-N
• XLogP: 6.63
• TPSA: 287.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1237.44
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid (CID 155317638) is 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)C(NC(=O)COCCOCCOCC(=O)NCCOCCOc2cc3c(cc2Oc2ccc(-c4ccc(C(=O)O)cc4)c(F)c2)[C@@](C)(CC(=O)Nc2nccs2)NCC3)C(C)(C)C)cc1.

What is the InChIKey of 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid?

The InChIKey is GJEBCKOOFILNMM-ITBFXPOESA-N. The full InChI is InChI=1S/C62H73FN8O14S2/c1-38-55(87-37-67-38)41-8-6-39(7-9-41)33-66-57(76)49-29-44(72)34-71(49)58(77)56(61(2,3)4)69-54(75)36-83-24-22-81-21-23-82-35-53(74)64-18-20-80-25-26-84-50-28-43-16-17-68-62(5,32-52(73)70-60-65-19-27-86-60)47(43)31-51(50)85-45-14-15-46(48(63)30-45)40-10-12-42(13-11-40)59(78)79/h6-15,19,27-28,30-31,37,44,49,56,68,72H,16-18,20-26,29,32-36H2,1-5H3,(H,64,74)(H,66,76)(H,69,75)(H,78,79)(H,65,70,73)/t44-,49+,56?,62-/m1/s1.

What are the key properties of 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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 1237.44 g/mol, XLogP of 6.63, 30 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-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 155317638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).