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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methoxycarbonyl-(2-sulfoethyl)amino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]pyrazol-4-yl]pyridine-2-carboxylic acid

C80H98N12O25S3 — CID 154613217

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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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 154613217) has the molecular formula C80H98N12O25S3 and a molecular weight of 1723.92 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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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: 154613217
• Molecular Formula: C80H98N12O25S3
• Molecular Weight: 1723.92 g/mol
• Exact Mass: 1722.59
• 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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=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/C80H98N12O25S3/c1-46(2)64(86-60(93)22-24-88(25-28-114-30-32-120(111,112)113)63(96)37-92-61(94)19-20-62(92)95)72(102)82-47(3)70(100)83-52-15-13-50(49(33-52)14-17-57-66(97)67(98)68(99)69(117-57)74(105)106)38-115-76(107)89(27-31-119(108,109)110)26-29-116-80-42-77(4)39-78(5,43-80)41-79(40-77,44-80)45-91-35-51(34-81-91)53-16-18-59(85-65(53)73(103)104)90-23-21-48-9-8-10-54(55(48)36-90)71(101)87-75-84-56-11-6-7-12-58(56)118-75/h6-13,15-16,18-20,33-35,46-47,57,64,66-69,97-99H,14,17,21-32,36-45H2,1-5H3,(H,82,102)(H,83,100)(H,86,93)(H,103,104)(H,105,106)(H,84,87,101)(H,108,109,110)(H,111,112,113)/t47-,57-,64-,66-,67+,68-,69-,77?,78?,79?,80?/m0/s1
• InChIKey: MNMTVXWEEGJDHV-AZFLZFOKSA-N
• XLogP: 4.23
• TPSA: 522.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1723.92
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

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-[[2-[2-[(2S,3R,4R,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]ethyl]-4-[[(2S)-2-[[(2S)-2-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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 154613217) 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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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)CCN(CCOCCS(=O)(=O)O)C(=O)CN1C(=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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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 MNMTVXWEEGJDHV-AZFLZFOKSA-N. The full InChI is InChI=1S/C80H98N12O25S3/c1-46(2)64(86-60(93)22-24-88(25-28-114-30-32-120(111,112)113)63(96)37-92-61(94)19-20-62(92)95)72(102)82-47(3)70(100)83-52-15-13-50(49(33-52)14-17-57-66(97)67(98)68(99)69(117-57)74(105)106)38-115-76(107)89(27-31-119(108,109)110)26-29-116-80-42-77(4)39-78(5,43-80)41-79(40-77,44-80)45-91-35-51(34-81-91)53-16-18-59(85-65(53)73(103)104)90-23-21-48-9-8-10-54(55(48)36-90)71(101)87-75-84-56-11-6-7-12-58(56)118-75/h6-13,15-16,18-20,33-35,46-47,57,64,66-69,97-99H,14,17,21-32,36-45H2,1-5H3,(H,82,102)(H,83,100)(H,86,93)(H,103,104)(H,105,106)(H,84,87,101)(H,108,109,110)(H,111,112,113)/t47-,57-,64-,66-,67+,68-,69-,77?,78?,79?,80?/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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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 1723.92 g/mol, XLogP of 4.23, 37 rotatable bonds, 11 hydrogen bond donors, and 27 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-[3-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-(2-sulfoethoxy)ethyl]amino]propanoylamino]-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 154613217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).