2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate

C101H148N10O13S3 — CID 91172832

About 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate (PubChem CID 91172832) has the molecular formula C101H148N10O13S3 and a molecular weight of 1806.55 g/mol. Its IUPAC name is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate
• PubChem CID: 91172832
• Molecular Formula: C101H148N10O13S3
• Molecular Weight: 1806.55 g/mol
• Exact Mass: 1805.04
• IUPAC Name: 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate
• SMILES: CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2Sc2c(C)cc(C)cc2C)N2C(=O)NC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc3c(cc2OCCCCCCCCCCCCCC)OCO3)n2cc(C(=O)OC)cn2)=Nc2ccccc2S1(=O)=O
• InChI: InChI=1S/C53H81N5O8S.C48H67N5O5S2/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-32-36-58-51(55-44-34-30-31-35-49(44)67(58,61)62)50(57-41-43(40-54-57)53(60)63-3)52(59)56-45-38-47-48(66-42-65-47)39-46(45)64-37-33-29-27-25-23-17-15-13-11-9-7-5-2;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-52-44(49-38-26-23-24-27-41(38)60(52,57)58)42(53-46(55)48(6,7)51-47(53)56)45(54)50-39-33-34(2)28-29-40(39)59-43-36(4)31-35(3)32-37(43)5/h30-31,34-35,38-41,50H,4-29,32-33,36-37,42H2,1-3H3,(H,56,59);23-24,26-29,31-33,42H,8-22,25,30H2,1-7H3,(H,50,54)(H,51,56)
• InChIKey: KNPTUGHWVUMHLJ-UHFFFAOYSA-N
• XLogP: 25.36
• TPSA: 278.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.55
LogP ≤ 5	25.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate?

The IUPAC name of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate (CID 91172832) is 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate.

What is the SMILES notation for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate?

The canonical SMILES for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate is CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc(C)ccc2Sc2c(C)cc(C)cc2C)N2C(=O)NC(C)(C)C2=O)=Nc2ccccc2S1(=O)=O.CCCCCCCCCCCCCCCCCCN1C(C(C(=O)Nc2cc3c(cc2OCCCCCCCCCCCCCC)OCO3)n2cc(C(=O)OC)cn2)=Nc2ccccc2S1(=O)=O.

What is the InChIKey of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate?

The InChIKey is KNPTUGHWVUMHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H81N5O8S.C48H67N5O5S2/c1-4-6-8-10-12-14-16-18-19-20-21-22-24-26-28-32-36-58-51(55-44-34-30-31-35-49(44)67(58,61)62)50(57-41-43(40-54-57)53(60)63-3)52(59)56-45-38-47-48(66-42-65-47)39-46(45)64-37-33-29-27-25-23-17-15-13-11-9-7-5-2;1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-30-52-44(49-38-26-23-24-27-41(38)60(52,57)58)42(53-46(55)48(6,7)51-47(53)56)45(54)50-39-33-34(2)28-29-40(39)59-43-36(4)31-35(3)32-37(43)5/h30-31,34-35,38-41,50H,4-29,32-33,36-37,42H2,1-3H3,(H,56,59);23-24,26-29,31-33,42H,8-22,25,30H2,1-7H3,(H,50,54)(H,51,56).

What are the key properties of 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate?

2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate has a molecular weight of 1806.55 g/mol, XLogP of 25.36, 59 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-N-[5-methyl-2-(2,4,6-trimethylphenyl)sulfanylphenyl]-2-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)acetamide;methyl 1-[1-(2-octadecyl-1,1-dioxo-1λ6,2,4-benzothiadiazin-3-yl)-2-oxo-2-[(6-tetradecoxy-1,3-benzodioxol-5-yl)amino]ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 91172832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).