6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C80H95N11O26S — CID 141491448

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 141491448) has the molecular formula C80H95N11O26S and a molecular weight of 1658.76 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)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)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 141491448
• Molecular Formula: C80H95N11O26S
• Molecular Weight: 1658.76 g/mol
• Exact Mass: 1657.62
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OC/C=C/c1ccc(OC2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCNC(=O)CN2C(=O)C=CC2=O)c1
• InChI: InChI=1S/C80H95N11O26S/c1-43-48(46-14-17-56(86-62(46)71(105)106)89-25-22-45-49(33-89)47(13-16-52(45)111-5)70(104)87-74-85-50-10-6-7-11-55(50)118-74)32-83-91(43)42-78-37-76(2)36-77(3,38-78)40-79(39-76,41-78)113-30-27-88(26-29-110-4)75(109)112-28-8-9-44-12-15-53(51(31-44)84-58(94)21-24-81-57(93)20-23-82-59(95)34-90-60(96)18-19-61(90)97)115-80(69(103)66(101)65(100)68(116-80)72(107)108)117-73-67(102)64(99)63(98)54(35-92)114-73/h6-19,31-32,54,63-69,73,92,98-103H,20-30,33-42H2,1-5H3,(H,81,93)(H,82,95)(H,84,94)(H,105,106)(H,107,108)(H,85,87,104)/b9-8+/t54-,63-,64+,65+,66+,67-,68+,69-,73+,76?,77?,78?,79?,80?/m1/s1
• InChIKey: BUQLOZDKWBWJPB-CQJFPMRTSA-N
• XLogP: 2.61
• TPSA: 510.98 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 30
• Rotatable Bonds: 33
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.76
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)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)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 141491448) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)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)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)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)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is COCCN(CCOC12CC3(C)CC(C)(CC(Cn4ncc(-c5ccc(N6CCc7c(OC)ccc(C(=O)Nc8nc9ccccc9s8)c7C6)nc5C(=O)O)c4C)(C3)C1)C2)C(=O)OC/C=C/c1ccc(OC2(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCNC(=O)CN2C(=O)C=CC2=O)c1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is BUQLOZDKWBWJPB-CQJFPMRTSA-N. The full InChI is InChI=1S/C80H95N11O26S/c1-43-48(46-14-17-56(86-62(46)71(105)106)89-25-22-45-49(33-89)47(13-16-52(45)111-5)70(104)87-74-85-50-10-6-7-11-55(50)118-74)32-83-91(43)42-78-37-76(2)36-77(3,38-78)40-79(39-76,41-78)113-30-27-88(26-29-110-4)75(109)112-28-8-9-44-12-15-53(51(31-44)84-58(94)21-24-81-57(93)20-23-82-59(95)34-90-60(96)18-19-61(90)97)115-80(69(103)66(101)65(100)68(116-80)72(107)108)117-73-67(102)64(99)63(98)54(35-92)114-73/h6-19,31-32,54,63-69,73,92,98-103H,20-30,33-42H2,1-5H3,(H,81,93)(H,82,95)(H,84,94)(H,105,106)(H,107,108)(H,85,87,104)/b9-8+/t54-,63-,64+,65+,66+,67-,68+,69-,73+,76?,77?,78?,79?,80?/m1/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1658.76 g/mol, XLogP of 2.61, 33 rotatable bonds, 13 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[(E)-3-[4-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[3-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoylamino]propanoylamino]phenyl]prop-2-enoxy]carbonyl-(2-methoxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 141491448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).