2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C65H71N9O8S3 — CID 176906274

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 176906274) has the molecular formula C65H71N9O8S3 and a molecular weight of 1202.54 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 176906274
• Molecular Formula: C65H71N9O8S3
• Molecular Weight: 1202.54 g/mol
• Exact Mass: 1201.46
• IUPAC Name: 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC(CN3CCC(C#Cc4ccc(OCCCc5sc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)cc4)CC3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C65H71N9O8S3/c1-39-56(83-38-67-39)45-20-16-42(17-21-45)34-66-60(78)52-33-47(75)36-74(52)61(79)57(65(2,3)4)70-58(76)46-31-43(32-46)35-72-27-24-41(25-28-72)15-14-40-18-22-48(23-19-40)82-30-8-13-54-55(62(80)81)69-64(85-54)73-29-26-44-9-7-10-49(50(44)37-73)59(77)71-63-68-51-11-5-6-12-53(51)84-63/h5-7,9-12,16-23,38,41,43,46-47,52,57,75H,8,13,24-37H2,1-4H3,(H,66,78)(H,70,76)(H,80,81)(H,68,71,77)/t43?,46?,47-,52+,57-/m1/s1
• InChIKey: IANOFXQCBDJWNJ-HCWYORASSA-N
• XLogP: 9.61
• TPSA: 219.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.54
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 176906274) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2CC(CN3CCC(C#Cc4ccc(OCCCc5sc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)cc4)CC3)C2)C(C)(C)C)cc1.

What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is IANOFXQCBDJWNJ-HCWYORASSA-N. The full InChI is InChI=1S/C65H71N9O8S3/c1-39-56(83-38-67-39)45-20-16-42(17-21-45)34-66-60(78)52-33-47(75)36-74(52)61(79)57(65(2,3)4)70-58(76)46-31-43(32-46)35-72-27-24-41(25-28-72)15-14-40-18-22-48(23-19-40)82-30-8-13-54-55(62(80)81)69-64(85-54)73-29-26-44-9-7-10-49(50(44)37-73)59(77)71-63-68-51-11-5-6-12-53(51)84-63/h5-7,9-12,16-23,38,41,43,46-47,52,57,75H,8,13,24-37H2,1-4H3,(H,66,78)(H,70,76)(H,80,81)(H,68,71,77)/t43?,46?,47-,52+,57-/m1/s1.

What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 1202.54 g/mol, XLogP of 9.61, 18 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[1-[[3-[[(2S)-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]carbamoyl]cyclobutyl]methyl]piperidin-4-yl]ethynyl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 176906274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).