6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C71H85N9O14S — CID 166778082

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 166778082) has the molecular formula C71H85N9O14S and a molecular weight of 1320.58 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 166778082
• Molecular Formula: C71H85N9O14S
• Molecular Weight: 1320.58 g/mol
• Exact Mass: 1319.59
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CC2(C)CC(C)(C)CC(OCCN(C)C(=O)OCc3ccc(OC4CC(O)CC(C=O)O4)cc3OCCCNC(=O)CCCCCN3C(=O)C=CC3=O)(C1)C2
• InChI: InChI=1S/C71H85N9O14S/c1-45-53(51-21-22-58(75-63(51)65(87)88)78-28-25-46-14-12-15-52(54(46)36-78)64(86)76-66-74-55-16-9-10-17-57(55)95-66)35-73-80(45)44-70(5)41-69(4)39-68(2,3)40-71(42-69,43-70)92-31-29-77(6)67(89)91-38-47-19-20-49(93-62-33-48(82)32-50(37-81)94-62)34-56(47)90-30-13-26-72-59(83)18-8-7-11-27-79-60(84)23-24-61(79)85/h9-10,12,14-17,19-24,34-35,37,48,50,62,82H,7-8,11,13,18,25-33,36,38-44H2,1-6H3,(H,72,83)(H,87,88)(H,74,76,86)
• InChIKey: SPGBYHLXRSKGHT-UHFFFAOYSA-N
• XLogP: 10.23
• TPSA: 283.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1320.58
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 166778082) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CC2(C)CC(C)(C)CC(OCCN(C)C(=O)OCc3ccc(OC4CC(O)CC(C=O)O4)cc3OCCCNC(=O)CCCCCN3C(=O)C=CC3=O)(C1)C2.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is SPGBYHLXRSKGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H85N9O14S/c1-45-53(51-21-22-58(75-63(51)65(87)88)78-28-25-46-14-12-15-52(54(46)36-78)64(86)76-66-74-55-16-9-10-17-57(55)95-66)35-73-80(45)44-70(5)41-69(4)39-68(2,3)40-71(42-69,43-70)92-31-29-77(6)67(89)91-38-47-19-20-49(93-62-33-48(82)32-50(37-81)94-62)34-56(47)90-30-13-26-72-59(83)18-8-7-11-27-79-60(84)23-24-61(79)85/h9-10,12,14-17,19-24,34-35,37,48,50,62,82H,7-8,11,13,18,25-33,36,38-44H2,1-6H3,(H,72,83)(H,87,88)(H,74,76,86).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1320.58 g/mol, XLogP of 10.23, 27 rotatable bonds, 4 hydrogen bond donors, and 19 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-[[1-[2-[[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxy]-4-(6-formyl-4-hydroxyoxan-2-yl)oxyphenyl]methoxycarbonyl-methylamino]ethoxy]-3,5,7,7-tetramethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166778082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).