6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
C70H79N9O18S — CID 138640961
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(OCCN(CC[C@H](O)CO)C(=O)OCc4ccc(CCCNC(=O)CN5C(=O)C=CC5=O)cc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC4(C)CC(C)(C1)C4(C2)C3
InChIInChI=1S/C70H79N9O18S/c1-39-46(44-15-16-51(74-55(44)61(89)90)77-22-19-41-9-6-10-45(47(41)28-77)60(88)75-64-73-48-11-4-5-12-50(48)98-64)27-72-79(39)38-68-33-66(2)32-67(3)34-69(35-68,37-70(66,67)36-68)95-25-24-76(23-20-43(81)30-80)65(93)94-31-42-14-13-40(8-7-21-71-52(82)29-78-53(83)17-18-54(78)84)26-49(42)96-63-58(87)56(85)57(86)59(97-63)62(91)92/h4-6,9-18,26-27,43,56-59,63,80-81,85-87H,7-8,19-25,28-38H2,1-3H3,(H,71,82)(H,89,90)(H,91,92)(H,73,75,88)/t43-,56-,57-,58+,59-,63+,66?,67?,68?,69?,70?/m0/s1
InChIKeyHGLXUHNDLHESQZ-GDLGMTSUSA-N
MW1366.51 g/mol
LogP5.14
Rot. Bonds26
About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 138640961) has the molecular formula C70H79N9O18S and a molecular weight of 1366.51 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid |
|---|---|
| PubChem CID | 138640961 |
| Molecular Formula | C70H79N9O18S |
| Molecular Weight | 1366.51 g/mol |
| Exact Mass | 1365.53 |
| IUPAC Name | 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid |
| SMILES | Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(OCCN(CC[C@H](O)CO)C(=O)OCc4ccc(CCCNC(=O)CN5C(=O)C=CC5=O)cc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC4(C)CC(C)(C1)C4(C2)C3 |
| InChI | InChI=1S/C70H79N9O18S/c1-39-46(44-15-16-51(74-55(44)61(89)90)77-22-19-41-9-6-10-45(47(41)28-77)60(88)75-64-73-48-11-4-5-12-50(48)98-64)27-72-79(39)38-68-33-66(2)32-67(3)34-69(35-68,37-70(66,67)36-68)95-25-24-76(23-20-43(81)30-80)65(93)94-31-42-14-13-40(8-7-21-71-52(82)29-78-53(83)17-18-54(78)84)26-49(42)96-63-58(87)56(85)57(86)59(97-63)62(91)92/h4-6,9-18,26-27,43,56-59,63,80-81,85-87H,7-8,19-25,28-38H2,1-3H3,(H,71,82)(H,89,90)(H,91,92)(H,73,75,88)/t43-,56-,57-,58+,59-,63+,66?,67?,68?,69?,70?/m0/s1 |
| InChIKey | HGLXUHNDLHESQZ-GDLGMTSUSA-N |
| XLogP | 5.14 |
| TPSA | 375.40 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1366.51 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 9 |
| 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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 138640961) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(OCCN(CC[C@H](O)CO)C(=O)OCc4ccc(CCCNC(=O)CN5C(=O)C=CC5=O)cc4O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)CC4(C)CC(C)(C1)C4(C2)C3.
What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is HGLXUHNDLHESQZ-GDLGMTSUSA-N. The full InChI is InChI=1S/C70H79N9O18S/c1-39-46(44-15-16-51(74-55(44)61(89)90)77-22-19-41-9-6-10-45(47(41)28-77)60(88)75-64-73-48-11-4-5-12-50(48)98-64)27-72-79(39)38-68-33-66(2)32-67(3)34-69(35-68,37-70(66,67)36-68)95-25-24-76(23-20-43(81)30-80)65(93)94-31-42-14-13-40(8-7-21-71-52(82)29-78-53(83)17-18-54(78)84)26-49(42)96-63-58(87)56(85)57(86)59(97-63)62(91)92/h4-6,9-18,26-27,43,56-59,63,80-81,85-87H,7-8,19-25,28-38H2,1-3H3,(H,71,82)(H,89,90)(H,91,92)(H,73,75,88)/t43-,56-,57-,58+,59-,63+,66?,67?,68?,69?,70?/m0/s1.
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1366.51 g/mol, XLogP of 5.14, 26 rotatable bonds, 9 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-[[7-[2-[[2-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-4-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propyl]phenyl]methoxycarbonyl-[(3S)-3,4-dihydroxybutyl]amino]ethoxy]-3,5-dimethyl-1-tetracyclo[5.3.1.03,9.05,9]undecanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 138640961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 138640961 — identifiers, structure, computed properties (public domain)
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