2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

C109H110FN21O22S4 — CID 163662534

About 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 163662534) has the molecular formula C109H110FN21O22S4 and a molecular weight of 2213.47 g/mol. Its IUPAC name is 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 163662534
• Molecular Formula: C109H110FN21O22S4
• Molecular Weight: 2213.47 g/mol
• Exact Mass: 2211.70
• IUPAC Name: 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C1CCC(N2Cc3c(NCCOCCOCCOCc4cn(CCCC(=O)N5CCN(CC#Cc6ccc(OCCCc7sc(N8Cc9c(C(=O)Nc%10nc%11ccccc%11s%10)cccc9C(c9ccc%10nc(NC(=O)c%11cccc%12c%11CN(c%11nc(C(=O)O)c(CCCn%13cc(COCCOCCOCCOc%14cccc%15c%14C(=O)N(C%14CCC(=O)NC%14=O)C%15=O)nn%13)s%11)CC%12)sc%10c9)C8)nc7C(=O)O)c(F)c6)CC5)nn4)cccc3C2=O)C(=O)N1
• InChI: InChI=1S/C109H110FN21O22S4/c110-79-55-65(11-7-35-124-39-41-125(42-40-124)93(134)24-9-37-129-58-69(121-123-129)64-150-51-49-147-46-45-146-44-34-111-80-19-5-16-73-78(80)62-130(101(73)139)83-28-31-91(132)114-99(83)137)25-30-85(79)152-43-10-23-89-96(105(144)145)117-109(157-89)127-60-76(70-13-4-15-72(77(70)61-127)98(136)119-106-112-81-18-1-2-21-87(81)154-106)67-26-27-82-90(56-67)155-107(113-82)118-97(135)71-14-3-12-66-33-38-126(59-75(66)71)108-116-95(104(142)143)88(156-108)22-8-36-128-57-68(120-122-128)63-151-52-50-148-47-48-149-53-54-153-86-20-6-17-74-94(86)103(141)131(102(74)140)84-29-32-92(133)115-100(84)138/h1-6,12-21,25-27,30,55-58,76,83-84,111H,8-10,22-24,28-29,31-54,59-64H2,(H,142,143)(H,144,145)(H,112,119,136)(H,113,118,135)(H,114,132,137)(H,115,133,138)
• InChIKey: IVPPYVRZAPYTKO-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 511.71 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 49
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2213.47
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid (CID 163662534) is 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is O=C1CCC(N2Cc3c(NCCOCCOCCOCc4cn(CCCC(=O)N5CCN(CC#Cc6ccc(OCCCc7sc(N8Cc9c(C(=O)Nc%10nc%11ccccc%11s%10)cccc9C(c9ccc%10nc(NC(=O)c%11cccc%12c%11CN(c%11nc(C(=O)O)c(CCCn%13cc(COCCOCCOCCOc%14cccc%15c%14C(=O)N(C%14CCC(=O)NC%14=O)C%15=O)nn%13)s%11)CC%12)sc%10c9)C8)nc7C(=O)O)c(F)c6)CC5)nn4)cccc3C2=O)C(=O)N1.

What is the InChIKey of 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is IVPPYVRZAPYTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H110FN21O22S4/c110-79-55-65(11-7-35-124-39-41-125(42-40-124)93(134)24-9-37-129-58-69(121-123-129)64-150-51-49-147-46-45-146-44-34-111-80-19-5-16-73-78(80)62-130(101(73)139)83-28-31-91(132)114-99(83)137)25-30-85(79)152-43-10-23-89-96(105(144)145)117-109(157-89)127-60-76(70-13-4-15-72(77(70)61-127)98(136)119-106-112-81-18-1-2-21-87(81)154-106)67-26-27-82-90(56-67)155-107(113-82)118-97(135)71-14-3-12-66-33-38-126(59-75(66)71)108-116-95(104(142)143)88(156-108)22-8-36-128-57-68(120-122-128)63-151-52-50-148-47-48-149-53-54-153-86-20-6-17-74-94(86)103(141)131(102(74)140)84-29-32-92(133)115-100(84)138/h1-6,12-21,25-27,30,55-58,76,83-84,111H,8-10,22-24,28-29,31-54,59-64H2,(H,142,143)(H,144,145)(H,112,119,136)(H,113,118,135)(H,114,132,137)(H,115,133,138).

What are the key properties of 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid?

2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 2213.47 g/mol, XLogP of 10.83, 49 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[[6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-2-[4-carboxy-5-[3-[4-[3-[4-[4-[4-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]butanoyl]piperazin-1-yl]prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-4-yl]-1,3-benzothiazol-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxymethyl]triazol-1-yl]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 163662534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).