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

C108H156N12O36S3 — CID 138640786

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138640786) has the molecular formula C108H156N12O36S3 and a molecular weight of 2294.69 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-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 138640786
• Molecular Formula: C108H156N12O36S3
• Molecular Weight: 2294.69 g/mol
• Exact Mass: 2292.99
• 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-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C(N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)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/C108H156N12O36S3/c1-77(2)96(114-93(121)66-118-84(68-152-59-61-159(134,135)136)63-90(101(118)127)120-94(122)21-22-95(120)123)100(126)110-78(3)98(124)111-83-18-17-82(81(62-83)13-11-27-138-31-32-140-35-36-142-39-40-144-41-42-145-43-44-146-45-46-147-48-50-149-52-54-151-56-58-154-76-153-57-55-150-53-51-148-49-47-143-38-37-141-34-33-139-30-29-137-7)67-155-104(130)116(26-60-158(131,132)133)25-28-156-108-72-105(5)69-106(6,73-108)71-107(70-105,74-108)75-119-79(4)87(64-109-119)85-19-20-92(113-97(85)102(128)129)117-24-23-80-12-10-14-86(88(80)65-117)99(125)115-103-112-89-15-8-9-16-91(89)157-103/h8-10,12,14-22,62,64,77-78,84,90,96H,11,13,23-61,63,65-76H2,1-7H3,(H,110,126)(H,111,124)(H,114,121)(H,128,129)(H,112,115,125)(H,131,132,133)(H,134,135,136)/t78-,84-,90?,96-,105?,106?,107?,108?/m0/s1
• InChIKey: ABPDINFSBBKHFV-DAMSTCBBSA-N
• XLogP: 7.22
• TPSA: 571.88 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 81
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2294.69
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138640786) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCOCCOCCOCCOCCOCCOCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCCc1cc(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CN2C(=O)C(N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ABPDINFSBBKHFV-DAMSTCBBSA-N. The full InChI is InChI=1S/C108H156N12O36S3/c1-77(2)96(114-93(121)66-118-84(68-152-59-61-159(134,135)136)63-90(101(118)127)120-94(122)21-22-95(120)123)100(126)110-78(3)98(124)111-83-18-17-82(81(62-83)13-11-27-138-31-32-140-35-36-142-39-40-144-41-42-145-43-44-146-45-46-147-48-50-149-52-54-151-56-58-154-76-153-57-55-150-53-51-148-49-47-143-38-37-141-34-33-139-30-29-137-7)67-155-104(130)116(26-60-158(131,132)133)25-28-156-108-72-105(5)69-106(6,73-108)71-107(70-105,74-108)75-119-79(4)87(64-109-119)85-19-20-92(113-97(85)102(128)129)117-24-23-80-12-10-14-86(88(80)65-117)99(125)115-103-112-89-15-8-9-16-91(89)157-103/h8-10,12,14-22,62,64,77-78,84,90,96H,11,13,23-61,63,65-76H2,1-7H3,(H,110,126)(H,111,124)(H,114,121)(H,128,129)(H,112,115,125)(H,131,132,133)(H,134,135,136)/t78-,84-,90?,96-,105?,106?,107?,108?/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-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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-[[4-[[(2S)-2-[[(2S)-2-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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 2294.69 g/mol, XLogP of 7.22, 81 rotatable bonds, 7 hydrogen bond donors, and 39 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-[[2-[(5S)-3-(2,5-dioxopyrrol-1-yl)-2-oxo-5-(2-sulfoethoxymethyl)pyrrolidin-1-yl]acetyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]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 138640786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).