6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C102H144N14O26S — CID 138645163

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138645163) has the molecular formula C102H144N14O26S and a molecular weight of 2014.41 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138645163
• Molecular Formula: C102H144N14O26S
• Molecular Weight: 2014.41 g/mol
• Exact Mass: 2013.01
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)cc1)C(C)C
• InChI: InChI=1S/C102H144N14O26S/c1-70(2)89(112-92(122)72(4)106-94(124)82(109-85(117)22-10-9-15-34-115-87(119)29-30-88(115)120)20-13-14-32-103-86(118)62-140-58-57-139-56-55-138-54-53-137-52-51-136-50-49-135-48-47-134-46-45-133-44-43-132-42-41-131-40-39-130-38-37-129-8)95(125)107-71(3)91(121)108-76-25-23-74(24-26-76)61-141-98(128)104-33-36-142-102-66-99(6)63-100(7,67-102)65-101(64-99,68-102)69-116-73(5)79(59-105-116)77-27-28-84(111-90(77)96(126)127)114-35-31-75-17-16-18-78(80(75)60-114)93(123)113-97-110-81-19-11-12-21-83(81)143-97/h11-12,16-19,21,23-30,59,70-72,82,89H,9-10,13-15,20,22,31-58,60-69H2,1-8H3,(H,103,118)(H,104,128)(H,106,124)(H,107,125)(H,108,121)(H,109,117)(H,112,122)(H,126,127)(H,110,113,123)/t71-,72+,82+,89-,99?,100?,101?,102?/m0/s1
• InChIKey: BCVJLMIGVXHPSM-VSPNIRFWSA-N
• XLogP: 8.61
• TPSA: 483.54 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 69
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2014.41
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138645163) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCC[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NCCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)cc1)C(C)C.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is BCVJLMIGVXHPSM-VSPNIRFWSA-N. The full InChI is InChI=1S/C102H144N14O26S/c1-70(2)89(112-92(122)72(4)106-94(124)82(109-85(117)22-10-9-15-34-115-87(119)29-30-88(115)120)20-13-14-32-103-86(118)62-140-58-57-139-56-55-138-54-53-137-52-51-136-50-49-135-48-47-134-46-45-133-44-43-132-42-41-131-40-39-130-38-37-129-8)95(125)107-71(3)91(121)108-76-25-23-74(24-26-76)61-141-98(128)104-33-36-142-102-66-99(6)63-100(7,67-102)65-101(64-99,68-102)69-116-73(5)79(59-105-116)77-27-28-84(111-90(77)96(126)127)114-35-31-75-17-16-18-78(80(75)60-114)93(123)113-97-110-81-19-11-12-21-83(81)143-97/h11-12,16-19,21,23-30,59,70-72,82,89H,9-10,13-15,20,22,31-58,60-69H2,1-8H3,(H,103,118)(H,104,128)(H,106,124)(H,107,125)(H,108,121)(H,109,117)(H,112,122)(H,126,127)(H,110,113,123)/t71-,72+,82+,89-,99?,100?,101?,102?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 2014.41 g/mol, XLogP of 8.61, 69 rotatable bonds, 9 hydrogen bond donors, and 31 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-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138645163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).