6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

C69H78N10O18S2 — CID 158064731

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (PubChem CID 158064731) has the molecular formula C69H78N10O18S2 and a molecular weight of 1399.57 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]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)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• PubChem CID: 158064731
• Molecular Formula: C69H78N10O18S2
• Molecular Weight: 1399.57 g/mol
• Exact Mass: 1398.49
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid
• SMILES: CSC1CC(=O)N(CCC(=O)NCCOCCOc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2COC(=O)NCCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8c(C#N)ccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)C1=O
• InChI: InChI=1S/C69H78N10O18S2/c1-38-45(43-13-14-51(75-54(43)61(87)88)77-19-15-42-39(27-70)10-12-44(46(42)29-77)59(85)76-64-74-47-7-5-6-8-49(47)99-64)28-73-79(38)37-68-32-66(2)31-67(3,33-68)35-69(34-66,36-68)95-22-18-72-65(91)94-30-40-9-11-41(96-63-57(84)55(82)56(83)58(97-63)62(89)90)25-48(40)93-24-23-92-21-17-71-52(80)16-20-78-53(81)26-50(98-4)60(78)86/h5-14,25,28,50,55-58,63,82-84H,15-24,26,29-37H2,1-4H3,(H,71,80)(H,72,91)(H,87,88)(H,89,90)(H,74,76,85)/t50?,55-,56-,57+,58-,63+,66?,67?,68?,69?/m0/s1
• InChIKey: RVFXYMQUASXSTJ-DBYJAIPWSA-N
• XLogP: 5.97
• TPSA: 385.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1399.57
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

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)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]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)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid (CID 158064731) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]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)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]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)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is CSC1CC(=O)N(CCC(=O)NCCOCCOc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc2COC(=O)NCCOC23CC4(C)CC(C)(CC(Cn5ncc(-c6ccc(N7CCc8c(C#N)ccc(C(=O)Nc9nc%10ccccc%10s9)c8C7)nc6C(=O)O)c5C)(C4)C2)C3)C1=O.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

The InChIKey is RVFXYMQUASXSTJ-DBYJAIPWSA-N. The full InChI is InChI=1S/C69H78N10O18S2/c1-38-45(43-13-14-51(75-54(43)61(87)88)77-19-15-42-39(27-70)10-12-44(46(42)29-77)59(85)76-64-74-47-7-5-6-8-49(47)99-64)28-73-79(38)37-68-32-66(2)31-67(3,33-68)35-69(34-66,36-68)95-22-18-72-65(91)94-30-40-9-11-41(96-63-57(84)55(82)56(83)58(97-63)62(89)90)25-48(40)93-24-23-92-21-17-71-52(80)16-20-78-53(81)26-50(98-4)60(78)86/h5-14,25,28,50,55-58,63,82-84H,15-24,26,29-37H2,1-4H3,(H,71,80)(H,72,91)(H,87,88)(H,89,90)(H,74,76,85)/t50?,55-,56-,57+,58-,63+,66?,67?,68?,69?/m0/s1.

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid has a molecular weight of 1399.57 g/mol, XLogP of 5.97, 27 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-5-cyano-3,4-dihydro-1H-isoquinolin-2-yl]-3-[1-[[3-[2-[[4-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]phenyl]methoxycarbonylamino]ethoxy]-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 158064731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).