6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C79H96N12O18S2 — CID 162097832

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 162097832) has the molecular formula C79H96N12O18S2 and a molecular weight of 1565.84 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 162097832
• Molecular Formula: C79H96N12O18S2
• Molecular Weight: 1565.84 g/mol
• Exact Mass: 1564.64
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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(OCCN(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)CS(=O)(=O)O)C(C)C)cc1)(C3)C2
• InChI: InChI=1S/C79H96N12O18S2/c1-48(2)67(86-70(99)53(40-111(105,106)107)35-55(92)15-7-6-10-30-90-64(94)25-26-65(90)95)61(93)36-52(14-12-29-81-73(80)103)69(98)83-54-21-19-50(20-22-54)39-108-75(104)88(32-28-66(96)97)33-34-109-79-44-76(4)41-77(5,45-79)43-78(42-76,46-79)47-91-49(3)58(37-82-91)56-23-24-63(85-68(56)72(101)102)89-31-27-51-13-11-16-57(59(51)38-89)71(100)87-74-84-60-17-8-9-18-62(60)110-74/h8-9,11,13,16-26,37,48,52-53,67H,6-7,10,12,14-15,27-36,38-47H2,1-5H3,(H,83,98)(H,86,99)(H,96,97)(H,101,102)(H3,80,81,103)(H,84,87,100)(H,105,106,107)/t52-,53+,67+,76?,77?,78?,79?/m1/s1
• InChIKey: ZEMIJPOPERAPEU-IFATZURASA-N
• XLogP: 9.68
• TPSA: 428.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.84
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

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-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 162097832) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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(OCCN(CCC(=O)O)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)CCCCCN4C(=O)C=CC4=O)CS(=O)(=O)O)C(C)C)cc1)(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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is ZEMIJPOPERAPEU-IFATZURASA-N. The full InChI is InChI=1S/C79H96N12O18S2/c1-48(2)67(86-70(99)53(40-111(105,106)107)35-55(92)15-7-6-10-30-90-64(94)25-26-65(90)95)61(93)36-52(14-12-29-81-73(80)103)69(98)83-54-21-19-50(20-22-54)39-108-75(104)88(32-28-66(96)97)33-34-109-79-44-76(4)41-77(5,45-79)43-78(42-76,46-79)47-91-49(3)58(37-82-91)56-23-24-63(85-68(56)72(101)102)89-31-27-51-13-11-16-57(59(51)38-89)71(100)87-74-84-60-17-8-9-18-62(60)110-74/h8-9,11,13,16-26,37,48,52-53,67H,6-7,10,12,14-15,27-36,38-47H2,1-5H3,(H,83,98)(H,86,99)(H,96,97)(H,101,102)(H3,80,81,103)(H,84,87,100)(H,105,106,107)/t52-,53+,67+,76?,77?,78?,79?/m1/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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)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-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1565.84 g/mol, XLogP of 9.68, 38 rotatable bonds, 8 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-[[3-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[[(2R)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-(sulfomethyl)nonanoyl]amino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-(2-carboxyethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 162097832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).