6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C72H86N10O16S2 — CID 161309078

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 161309078) has the molecular formula C72H86N10O16S2 and a molecular weight of 1411.67 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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 161309078
• Molecular Formula: C72H86N10O16S2
• Molecular Weight: 1411.67 g/mol
• Exact Mass: 1410.57
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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)CC(OCCN(CCS(=O)(=O)O)C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CN4C(=O)C=CC4=O)C(C)C)cc3CCCCC(=O)O)(C2)C1
• InChI: InChI=1S/C72H86N10O16S2/c1-43(2)63(77-59(84)37-81-60(85)23-24-61(81)86)56(83)31-45(4)65(89)74-50-20-19-49(48(32-50)13-8-11-18-62(87)88)38-97-69(93)79(28-30-100(94,95)96)27-29-98-72-34-44(3)33-70(6,40-72)39-71(7,41-72)42-82-46(5)53(35-73-82)51-21-22-58(76-64(51)67(91)92)80-26-25-47-14-12-15-52(54(47)36-80)66(90)78-68-75-55-16-9-10-17-57(55)99-68/h9-10,12,14-17,19-24,32,35,43-45,63H,8,11,13,18,25-31,33-34,36-42H2,1-7H3,(H,74,89)(H,77,84)(H,87,88)(H,91,92)(H,75,78,90)(H,94,95,96)/t44?,45-,63+,70?,71?,72?/m1/s1
• InChIKey: VIQJJSDELAUYQU-QLVSJLOMSA-N
• XLogP: 9.68
• TPSA: 356.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1411.67
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 161309078) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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)CC(OCCN(CCS(=O)(=O)O)C(=O)OCc3ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CN4C(=O)C=CC4=O)C(C)C)cc3CCCCC(=O)O)(C2)C1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[2-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is VIQJJSDELAUYQU-QLVSJLOMSA-N. The full InChI is InChI=1S/C72H86N10O16S2/c1-43(2)63(77-59(84)37-81-60(85)23-24-61(81)86)56(83)31-45(4)65(89)74-50-20-19-49(48(32-50)13-8-11-18-62(87)88)38-97-69(93)79(28-30-100(94,95)96)27-29-98-72-34-44(3)33-70(6,40-72)39-71(7,41-72)42-82-46(5)53(35-73-82)51-21-22-58(76-64(51)67(91)92)80-26-25-47-14-12-15-52(54(47)36-80)66(90)78-68-75-55-16-9-10-17-57(55)99-68/h9-10,12,14-17,19-24,32,35,43-45,63H,8,11,13,18,25-31,33-34,36-42H2,1-7H3,(H,74,89)(H,77,84)(H,87,88)(H,91,92)(H,75,78,90)(H,94,95,96)/t44?,45-,63+,70?,71?,72?/m1/s1.

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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1411.67 g/mol, XLogP of 9.68, 30 rotatable bonds, 6 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-(4-carboxybutyl)-4-[[(2R,5S)-5-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-3,5,7-trimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 161309078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).