6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C69H79FN12O9S2 — CID 167520048

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 167520048) has the molecular formula C69H79FN12O9S2 and a molecular weight of 1303.60 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 167520048
• Molecular Formula: C69H79FN12O9S2
• Molecular Weight: 1303.60 g/mol
• Exact Mass: 1302.55
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(=O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)N2CCN(CCCC3(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CCCCC3)CC2)c1
• InChI: InChI=1S/C69H79FN12O9S2/c1-42-59(92-41-72-42)45-17-18-46(35-71-62(86)53-34-47(83)37-81(53)63(87)60(67(3,4)5)76-65(90)69(70)25-26-69)54(33-45)91-39-57(84)79-31-29-78(30-32-79)27-12-24-68(22-9-6-10-23-68)40-82-43(2)50(36-73-82)48-19-20-56(75-58(48)64(88)89)80-28-21-44-13-11-14-49(51(44)38-80)61(85)77-66-74-52-15-7-8-16-55(52)93-66/h7-8,11,13-20,33,36,41,53,60H,6,9-10,12,21-32,34-35,37-40H2,1-5H3,(H,71,86)(H,76,90)(H,88,89)(H,74,77,85)/t53-,60+/m0/s1
• InChIKey: DGSMSKAERVWCHP-NZVKXVEPSA-N
• XLogP: 9.58
• TPSA: 254.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.60
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 167520048) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]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-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CC(=O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCC(=O)N2CCN(CCCC3(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)CCCCC3)CC2)c1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is DGSMSKAERVWCHP-NZVKXVEPSA-N. The full InChI is InChI=1S/C69H79FN12O9S2/c1-42-59(92-41-72-42)45-17-18-46(35-71-62(86)53-34-47(83)37-81(53)63(87)60(67(3,4)5)76-65(90)69(70)25-26-69)54(33-45)91-39-57(84)79-31-29-78(30-32-79)27-12-24-68(22-9-6-10-23-68)40-82-43(2)50(36-73-82)48-19-20-56(75-58(48)64(88)89)80-28-21-44-13-11-14-49(51(44)38-80)61(85)77-66-74-52-15-7-8-16-55(52)93-66/h7-8,11,13-20,33,36,41,53,60H,6,9-10,12,21-32,34-35,37-40H2,1-5H3,(H,71,86)(H,76,90)(H,88,89)(H,74,77,85)/t53-,60+/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1303.60 g/mol, XLogP of 9.58, 21 rotatable bonds, 4 hydrogen bond donors, and 17 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-[1-[[1-[3-[4-[2-[2-[[[(2S)-1-[(2S)-2-[(1-fluorocyclopropanecarbonyl)amino]-3,3-dimethylbutanoyl]-4-oxopyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]acetyl]piperazin-1-yl]propyl]cyclohexyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 167520048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).