6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C67H82N10O18S2 — CID 174243199

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 174243199) has the molecular formula C67H82N10O18S2 and a molecular weight of 1379.58 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-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 174243199
• Molecular Formula: C67H82N10O18S2
• Molecular Weight: 1379.58 g/mol
• Exact Mass: 1378.52
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1C2CC3(C)CC(C)(C2)CC1(OCCN(C)C(=O)OCc1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(NC(=O)CCNC(=O)COCCNC(=O)CCS(=O)(=O)O)c1)C3
• InChI: InChI=1S/C67H82N10O18S2/c1-39-45(43-13-15-54(73-59(43)62(85)86)76-21-17-41-8-7-9-44(46(41)31-76)61(84)74-63-72-48-10-5-6-11-53(48)96-63)30-70-77(39)32-47-42-28-65(2)36-66(3,29-42)38-67(47,37-65)93-24-22-75(4)64(87)92-34-40-12-14-51(94-58-27-50(79)60(83)52(33-78)95-58)49(26-40)71-56(81)16-19-68-57(82)35-91-23-20-69-55(80)18-25-97(88,89)90/h5-15,26,30,42,47,50,52,58,60,78-79,83H,16-25,27-29,31-38H2,1-4H3,(H,68,82)(H,69,80)(H,71,81)(H,85,86)(H,72,74,84)(H,88,89,90)/t42?,47?,50-,52-,58-,60-,65?,66?,67?/m1/s1
• InChIKey: NDXHIPGHLWOZMS-GKIWCGGZSA-N
• XLogP: 5.70
• TPSA: 382.06 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1379.58
LogP ≤ 5	5.70
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': '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-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 174243199) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC1C2CC3(C)CC(C)(C2)CC1(OCCN(C)C(=O)OCc1ccc(O[C@H]2C[C@@H](O)[C@@H](O)[C@@H](CO)O2)c(NC(=O)CCNC(=O)COCCNC(=O)CCS(=O)(=O)O)c1)C3.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is NDXHIPGHLWOZMS-GKIWCGGZSA-N. The full InChI is InChI=1S/C67H82N10O18S2/c1-39-45(43-13-15-54(73-59(43)62(85)86)76-21-17-41-8-7-9-44(46(41)31-76)61(84)74-63-72-48-10-5-6-11-53(48)96-63)30-70-77(39)32-47-42-28-65(2)36-66(3,29-42)38-67(47,37-65)93-24-22-75(4)64(87)92-34-40-12-14-51(94-58-27-50(79)60(83)52(33-78)95-58)49(26-40)71-56(81)16-19-68-57(82)35-91-23-20-69-55(80)18-25-97(88,89)90/h5-15,26,30,42,47,50,52,58,60,78-79,83H,16-25,27-29,31-38H2,1-4H3,(H,68,82)(H,69,80)(H,71,81)(H,85,86)(H,72,74,84)(H,88,89,90)/t42?,47?,50-,52-,58-,60-,65?,66?,67?/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-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1379.58 g/mol, XLogP of 5.70, 28 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-[[1-[2-[[4-[(2S,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3-[[2-[2-(3-sulfopropanoylamino)ethoxy]acetyl]amino]propanoylamino]phenyl]methoxycarbonyl-methylamino]ethoxy]-5,7-dimethyl-2-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 174243199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).