6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
C75H94N12O16S — CID 155041984
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1(C)CC2CC(C)CC(OCCN(C)C(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)(C2)C1
InChIInChI=1S/C75H94N12O16S/c1-48(2)67(82-63(89)24-29-98-32-34-100-36-37-101-35-33-99-30-25-76-62(88)23-27-86-65(91)20-21-66(86)92)70(94)77-43-64(90)79-54-16-14-51(15-17-54)45-102-73(97)84(6)28-31-103-75-39-49(3)38-52(41-75)40-74(5,46-75)47-87-50(4)57(42-78-87)55-18-19-61(81-68(55)71(95)96)85-26-22-53-10-9-11-56(58(53)44-85)69(93)83-72-80-59-12-7-8-13-60(59)104-72/h7-21,42,48-49,52,67H,22-41,43-47H2,1-6H3,(H,76,88)(H,77,94)(H,79,90)(H,82,89)(H,95,96)(H,80,83,93)
InChIKeyOZBJPDVLGILUQM-UHFFFAOYSA-N
MW1451.71 g/mol
LogP7.72
Rot. Bonds37
About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 155041984) has the molecular formula C75H94N12O16S and a molecular weight of 1451.71 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid |
|---|---|
| PubChem CID | 155041984 |
| Molecular Formula | C75H94N12O16S |
| Molecular Weight | 1451.71 g/mol |
| Exact Mass | 1450.66 |
| IUPAC Name | 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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)CC2CC(C)CC(OCCN(C)C(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)(C2)C1 |
| InChI | InChI=1S/C75H94N12O16S/c1-48(2)67(82-63(89)24-29-98-32-34-100-36-37-101-35-33-99-30-25-76-62(88)23-27-86-65(91)20-21-66(86)92)70(94)77-43-64(90)79-54-16-14-51(15-17-54)45-102-73(97)84(6)28-31-103-75-39-49(3)38-52(41-75)40-74(5,46-75)47-87-50(4)57(42-78-87)55-18-19-61(81-68(55)71(95)96)85-26-22-53-10-9-11-56(58(53)44-85)69(93)83-72-80-59-12-7-8-13-60(59)104-72/h7-21,42,48-49,52,67H,22-41,43-47H2,1-6H3,(H,76,88)(H,77,94)(H,79,90)(H,82,89)(H,95,96)(H,80,83,93) |
| InChIKey | OZBJPDVLGILUQM-UHFFFAOYSA-N |
| XLogP | 7.72 |
| TPSA | 342.71 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 104 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1451.71 |
| LogP ≤ 5 | 7.72 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
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-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 155041984) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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)CC2CC(C)CC(OCCN(C)C(=O)OCc3ccc(NC(=O)CNC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN4C(=O)C=CC4=O)C(C)C)cc3)(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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?
The InChIKey is OZBJPDVLGILUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H94N12O16S/c1-48(2)67(82-63(89)24-29-98-32-34-100-36-37-101-35-33-99-30-25-76-62(88)23-27-86-65(91)20-21-66(86)92)70(94)77-43-64(90)79-54-16-14-51(15-17-54)45-102-73(97)84(6)28-31-103-75-39-49(3)38-52(41-75)40-74(5,46-75)47-87-50(4)57(42-78-87)55-18-19-61(81-68(55)71(95)96)85-26-22-53-10-9-11-56(58(53)44-85)69(93)83-72-80-59-12-7-8-13-60(59)104-72/h7-21,42,48-49,52,67H,22-41,43-47H2,1-6H3,(H,76,88)(H,77,94)(H,79,90)(H,82,89)(H,95,96)(H,80,83,93).
What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1451.71 g/mol, XLogP of 7.72, 37 rotatable bonds, 6 hydrogen bond donors, and 21 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-[[4-[[2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methoxycarbonyl-methylamino]ethoxy]-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 155041984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155041984 — identifiers, structure, computed properties (public domain)
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