6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C74H85N9O18S — CID 157192595

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 157192595) has the molecular formula C74H85N9O18S and a molecular weight of 1420.61 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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 157192595
• Molecular Formula: C74H85N9O18S
• Molecular Weight: 1420.61 g/mol
• Exact Mass: 1419.57
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCOCCNC(=O)OC/C=C/c1ccc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)c(NC(=O)CCCC(=O)CCCCCN4C(=O)C=CC4=O)c1)(C3)C2
• InChI: InChI=1S/C74H85N9O18S/c1-44-50(48-21-23-56(79-60(48)66(92)93)81-29-26-46-13-9-16-49(51(46)36-81)65(91)80-69-78-52-17-6-7-18-55(52)102-69)35-76-83(44)43-73-38-71(2)37-72(3,39-73)41-74(40-71,42-73)99-33-32-97-31-27-75-70(96)98-30-11-12-45-20-22-54(100-68-63(90)61(88)62(89)64(101-68)67(94)95)53(34-45)77-57(85)19-10-15-47(84)14-5-4-8-28-82-58(86)24-25-59(82)87/h6-7,9,11-13,16-18,20-25,34-35,61-64,68,88-90H,4-5,8,10,14-15,19,26-33,36-43H2,1-3H3,(H,75,96)(H,77,85)(H,92,93)(H,94,95)(H,78,80,91)/b12-11+/t61-,62-,63-,64-,68?,71?,72?,73?,74?/m0/s1
• InChIKey: APWLXFDUWCKRGS-GLFRGJNZSA-N
• XLogP: 8.40
• TPSA: 370.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1420.61
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

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-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 157192595) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCOCCNC(=O)OC/C=C/c1ccc(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]4O)c(NC(=O)CCCC(=O)CCCCCN4C(=O)C=CC4=O)c1)(C3)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[2-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is APWLXFDUWCKRGS-GLFRGJNZSA-N. The full InChI is InChI=1S/C74H85N9O18S/c1-44-50(48-21-23-56(79-60(48)66(92)93)81-29-26-46-13-9-16-49(51(46)36-81)65(91)80-69-78-52-17-6-7-18-55(52)102-69)35-76-83(44)43-73-38-71(2)37-72(3,39-73)41-74(40-71,42-73)99-33-32-97-31-27-75-70(96)98-30-11-12-45-20-22-54(100-68-63(90)61(88)62(89)64(101-68)67(94)95)53(34-45)77-57(85)19-10-15-47(84)14-5-4-8-28-82-58(86)24-25-59(82)87/h6-7,9,11-13,16-18,20-25,34-35,61-64,68,88-90H,4-5,8,10,14-15,19,26-33,36-43H2,1-3H3,(H,75,96)(H,77,85)(H,92,93)(H,94,95)(H,78,80,91)/b12-11+/t61-,62-,63-,64-,68?,71?,72?,73?,74?/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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1420.61 g/mol, XLogP of 8.40, 31 rotatable bonds, 8 hydrogen bond donors, and 22 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-[[(E)-3-[4-[(3S,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]phenyl]prop-2-enoxy]carbonylamino]ethoxy]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 157192595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).