6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid

C64H63F3N8O8S2 — CID 177268753

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (PubChem CID 177268753) has the molecular formula C64H63F3N8O8S2 and a molecular weight of 1193.38 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• PubChem CID: 177268753
• Molecular Formula: C64H63F3N8O8S2
• Molecular Weight: 1193.38 g/mol
• Exact Mass: 1192.42
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C[C@H](Cc2ccc(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)cc2)C(F)(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C64H63F3N8O8S2/c1-35-45(46-25-26-53(71-55(46)61(81)82)74-28-27-40-11-9-13-47(48(40)33-74)58(78)73-62-70-49-14-7-8-16-52(49)85-62)12-10-15-51(35)83-44-23-17-38(18-24-44)29-42(64(65,66)67)30-54(77)72-57(63(4,5)6)60(80)75-32-43(76)31-50(75)59(79)69-36(2)39-19-21-41(22-20-39)56-37(3)68-34-84-56/h7-26,34,36,42-43,50,57,76H,27-33H2,1-6H3,(H,69,79)(H,72,77)(H,81,82)(H,70,73,78)/t36-,42-,43+,50?,57+/m0/s1
• InChIKey: LOWCWUPWYPZQRO-MNVUNIIQSA-N
• XLogP: 11.89
• TPSA: 216.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.38
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid (CID 177268753) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is Cc1ncsc1-c1ccc([C@H](C)NC(=O)C2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C[C@H](Cc2ccc(Oc3cccc(-c4ccc(N5CCc6cccc(C(=O)Nc7nc8ccccc8s7)c6C5)nc4C(=O)O)c3C)cc2)C(F)(F)F)C(C)(C)C)cc1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

The InChIKey is LOWCWUPWYPZQRO-MNVUNIIQSA-N. The full InChI is InChI=1S/C64H63F3N8O8S2/c1-35-45(46-25-26-53(71-55(46)61(81)82)74-28-27-40-11-9-13-47(48(40)33-74)58(78)73-62-70-49-14-7-8-16-52(49)85-62)12-10-15-51(35)83-44-23-17-38(18-24-44)29-42(64(65,66)67)30-54(77)72-57(63(4,5)6)60(80)75-32-43(76)31-50(75)59(79)69-36(2)39-19-21-41(22-20-39)56-37(3)68-34-84-56/h7-26,34,36,42-43,50,57,76H,27-33H2,1-6H3,(H,69,79)(H,72,77)(H,81,82)(H,70,73,78)/t36-,42-,43+,50?,57+/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid has a molecular weight of 1193.38 g/mol, XLogP of 11.89, 17 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[(2S)-4-[[(2S)-1-[(4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-4-oxo-2-(trifluoromethyl)butyl]phenoxy]-2-methylphenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177268753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).