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

C105H154N12O30S2 — CID 122700613

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 122700613) has the molecular formula C105H154N12O30S2 and a molecular weight of 2128.57 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 122700613
• Molecular Formula: C105H154N12O30S2
• Molecular Weight: 2128.57 g/mol
• Exact Mass: 2127.03
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)N(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)CCS(=O)(=O)O
• InChI: InChI=1S/C105H154N12O30S2/c1-77(2)94(111-91(118)68-116-92(119)24-25-93(116)120)98(123)107-78(3)96(121)108-83-21-20-82(81(65-83)16-12-27-113(28-13-33-132-40-42-136-48-50-140-56-58-144-62-60-142-54-52-138-46-44-134-38-36-130-7)29-14-34-133-41-43-137-49-51-141-57-59-145-63-61-143-55-53-139-47-45-135-39-37-131-8)69-146-101(126)114(32-64-149(127,128)129)31-35-147-105-73-102(5)70-103(6,74-105)72-104(71-102,75-105)76-117-79(4)86(66-106-117)84-22-23-90(110-95(84)99(124)125)115-30-26-80-15-11-17-85(87(80)67-115)97(122)112-100-109-88-18-9-10-19-89(88)148-100/h9-11,15,17-25,65-66,77-78,94H,12-14,16,26-64,67-76H2,1-8H3,(H,107,123)(H,108,121)(H,111,118)(H,124,125)(H,109,112,122)(H,127,128,129)/t78-,94-,102?,103?,104?,105?/m0/s1
• InChIKey: ZATVWYGNXFGWBE-MBTHOGAVSA-N
• XLogP: 9.09
• TPSA: 481.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 35
• Rotatable Bonds: 78
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2128.57
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', '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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 122700613) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCCOCCCN(CCCOCCOCCOCCOCCOCCOCCOCCOC)CCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)N(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7cccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)CCS(=O)(=O)O.

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

The InChIKey is ZATVWYGNXFGWBE-MBTHOGAVSA-N. The full InChI is InChI=1S/C105H154N12O30S2/c1-77(2)94(111-91(118)68-116-92(119)24-25-93(116)120)98(123)107-78(3)96(121)108-83-21-20-82(81(65-83)16-12-27-113(28-13-33-132-40-42-136-48-50-140-56-58-144-62-60-142-54-52-138-46-44-134-38-36-130-7)29-14-34-133-41-43-137-49-51-141-57-59-145-63-61-143-55-53-139-47-45-135-39-37-131-8)69-146-101(126)114(32-64-149(127,128)129)31-35-147-105-73-102(5)70-103(6,74-105)72-104(71-102,75-105)76-117-79(4)86(66-106-117)84-22-23-90(110-95(84)99(124)125)115-30-26-80-15-11-17-85(87(80)67-115)97(122)112-100-109-88-18-9-10-19-89(88)148-100/h9-11,15,17-25,65-66,77-78,94H,12-14,16,26-64,67-76H2,1-8H3,(H,107,123)(H,108,121)(H,111,118)(H,124,125)(H,109,112,122)(H,127,128,129)/t78-,94-,102?,103?,104?,105?/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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 2128.57 g/mol, XLogP of 9.09, 78 rotatable bonds, 6 hydrogen bond donors, and 35 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-[[2-[3-[bis[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]amino]propyl]-4-[[(2S)-2-[[(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 122700613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).