6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C73H86N10O20S — CID 171472359

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 171472359) has the molecular formula C73H86N10O20S and a molecular weight of 1455.61 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 171472359
• Molecular Formula: C73H86N10O20S
• Molecular Weight: 1455.61 g/mol
• Exact Mass: 1454.57
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]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(OCCNC(CC(=O)NC(CO)(CO)CO)C(=O)OCc1ccc(CCCCNC(=O)CN4C(=O)C=CC4=O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O)(C3)C2
• InChI: InChI=1S/C73H86N10O20S/c1-41-47(45-16-17-53(78-58(45)64(95)96)81-23-20-43-10-8-11-46(48(43)28-81)63(94)79-68-77-49-12-4-5-13-52(49)104-68)27-76-83(41)37-71-32-69(2)31-70(3,33-71)35-73(34-69,36-71)101-24-22-74-50(26-54(87)80-72(38-84,39-85)40-86)66(99)100-30-44-15-14-42(9-6-7-21-75-55(88)29-82-56(89)18-19-57(82)90)25-51(44)102-67-61(93)59(91)60(92)62(103-67)65(97)98/h4-5,8,10-19,25,27,50,59-62,67,74,84-86,91-93H,6-7,9,20-24,26,28-40H2,1-3H3,(H,75,88)(H,80,87)(H,95,96)(H,97,98)(H,77,79,94)/t50?,59-,60?,61+,62-,67+,69?,70?,71?,73?/m0/s1
• InChIKey: LQEIEOPYJOEDIV-OBGVWSQRSA-N
• XLogP: 3.07
• TPSA: 433.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 31
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1455.61
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 171472359) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]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(OCCNC(CC(=O)NC(CO)(CO)CO)C(=O)OCc1ccc(CCCCNC(=O)CN4C(=O)C=CC4=O)cc1O[C@@H]1O[C@H](C(=O)O)C(O)[C@H](O)[C@H]1O)(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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is LQEIEOPYJOEDIV-OBGVWSQRSA-N. The full InChI is InChI=1S/C73H86N10O20S/c1-41-47(45-16-17-53(78-58(45)64(95)96)81-23-20-43-10-8-11-46(48(43)28-81)63(94)79-68-77-49-12-4-5-13-52(49)104-68)27-76-83(41)37-71-32-69(2)31-70(3,33-71)35-73(34-69,36-71)101-24-22-74-50(26-54(87)80-72(38-84,39-85)40-86)66(99)100-30-44-15-14-42(9-6-7-21-75-55(88)29-82-56(89)18-19-57(82)90)25-51(44)102-67-61(93)59(91)60(92)62(103-67)65(97)98/h4-5,8,10-19,25,27,50,59-62,67,74,84-86,91-93H,6-7,9,20-24,26,28-40H2,1-3H3,(H,75,88)(H,80,87)(H,95,96)(H,97,98)(H,77,79,94)/t50?,59-,60?,61+,62-,67+,69?,70?,71?,73?/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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1455.61 g/mol, XLogP of 3.07, 31 rotatable bonds, 12 hydrogen bond donors, and 25 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-[[1-[[2-[(2S,3R,4S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[4-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]butyl]phenyl]methoxy]-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 171472359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).