6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C79H94N14O23S3 — CID 154613231

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 154613231) has the molecular formula C79H94N14O23S3 and a molecular weight of 1703.90 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 154613231
• Molecular Formula: C79H94N14O23S3
• Molecular Weight: 1703.90 g/mol
• Exact Mass: 1702.58
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CC(C)[C@H](NC(=O)C[C@H](c1cn(CCCS(=O)(=O)O)nn1)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5cc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cn5)(C4)C2)C3)CCS(=O)(=O)O)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1
• InChI: InChI=1S/C79H94N14O23S3/c1-44(2)63(85-60(94)31-56(93-61(95)20-21-62(93)96)55-35-91(88-87-55)23-9-28-118(108,109)110)71(102)81-45(3)69(100)82-50-16-14-48(47(30-50)15-18-57-65(97)66(98)67(99)68(116-57)73(105)106)36-114-75(107)89(26-29-119(111,112)113)25-27-115-79-40-76(4)37-77(5,41-79)39-78(38-76,42-79)43-92-33-49(32-80-92)51-17-19-59(84-64(51)72(103)104)90-24-22-46-10-8-11-52(53(46)34-90)70(101)86-74-83-54-12-6-7-13-58(54)117-74/h6-8,10-14,16-17,19-21,30,32-33,35,44-45,56-57,63,65-68,97-99H,9,15,18,22-29,31,34,36-43H2,1-5H3,(H,81,102)(H,82,100)(H,85,94)(H,103,104)(H,105,106)(H,83,86,101)(H,108,109,110)(H,111,112,113)/t45-,56+,57-,63-,65-,66+,67-,68-,76?,77?,78?,79?/m0/s1
• InChIKey: SMRLWFPVMZJZAE-VUIKEWRWSA-N
• XLogP: 5.11
• TPSA: 523.36 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 28
• Rotatable Bonds: 34
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1703.90
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid (CID 154613231) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is CC(C)[C@H](NC(=O)C[C@H](c1cn(CCCS(=O)(=O)O)nn1)N1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)N(CCOC23CC4(C)CC(C)(CC(Cn5cc(-c6ccc(N7CCc8cccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)cn5)(C4)C2)C3)CCS(=O)(=O)O)c(CC[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c1.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is SMRLWFPVMZJZAE-VUIKEWRWSA-N. The full InChI is InChI=1S/C79H94N14O23S3/c1-44(2)63(85-60(94)31-56(93-61(95)20-21-62(93)96)55-35-91(88-87-55)23-9-28-118(108,109)110)71(102)81-45(3)69(100)82-50-16-14-48(47(30-50)15-18-57-65(97)66(98)67(99)68(116-57)73(105)106)36-114-75(107)89(26-29-119(111,112)113)25-27-115-79-40-76(4)37-77(5,41-79)39-78(38-76,42-79)43-92-33-49(32-80-92)51-17-19-59(84-64(51)72(103)104)90-24-22-46-10-8-11-52(53(46)34-90)70(101)86-74-83-54-12-6-7-13-58(54)117-74/h6-8,10-14,16-17,19-21,30,32-33,35,44-45,56-57,63,65-68,97-99H,9,15,18,22-29,31,34,36-43H2,1-5H3,(H,81,102)(H,82,100)(H,85,94)(H,103,104)(H,105,106)(H,83,86,101)(H,108,109,110)(H,111,112,113)/t45-,56+,57-,63-,65-,66+,67-,68-,76?,77?,78?,79?/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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1703.90 g/mol, XLogP of 5.11, 34 rotatable bonds, 11 hydrogen bond donors, and 28 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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[[(3R)-3-(2,5-dioxopyrrol-1-yl)-3-[1-(3-sulfopropyl)triazol-4-yl]propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 154613231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).