N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate

C66H103ClN8O11S — CID 91020893

About N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate (PubChem CID 91020893) has the molecular formula C66H103ClN8O11S and a molecular weight of 1252.11 g/mol. Its IUPAC name is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate.

Molecular Properties

• Compound Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate
• PubChem CID: 91020893
• Molecular Formula: C66H103ClN8O11S
• Molecular Weight: 1252.11 g/mol
• Exact Mass: 1250.72
• IUPAC Name: N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate
• SMILES: CCCCCCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12
• InChI: InChI=1S/C36H56N2O7.C30H47ClN6O4S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-44-32(41)27-23-22-26(2)28(25-27)37-31(40)29(30(39)35(3,4)5)38-33(42)36(6,7)45-34(38)43;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h22-23,25,29H,8-21,24H2,1-7H3,(H,37,40);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38)
• InChIKey: BCMCJLTXQLVERO-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 249.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1252.11
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate?

The IUPAC name of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate (CID 91020893) is N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate.

What is the SMILES notation for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate?

The canonical SMILES for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(C)c(NC(=O)C(C(=O)C(C)(C)C)N2C(=O)OC(C)(C)C2=O)c1.CCCCCCCCS(=O)(=O)Nc1ccccc1OCC(=O)NC(C)(C)C(C)(C)c1nnc2c(Cl)c(C(C)(C)C)[nH]n12.

What is the InChIKey of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate?

The InChIKey is BCMCJLTXQLVERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O7.C30H47ClN6O4S/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-44-32(41)27-23-22-26(2)28(25-27)37-31(40)29(30(39)35(3,4)5)38-33(42)36(6,7)45-34(38)43;1-9-10-11-12-13-16-19-42(39,40)36-21-17-14-15-18-22(21)41-20-23(38)32-30(7,8)29(5,6)27-34-33-26-24(31)25(28(2,3)4)35-37(26)27/h22-23,25,29H,8-21,24H2,1-7H3,(H,37,40);14-15,17-18,35-36H,9-13,16,19-20H2,1-8H3,(H,32,38).

What are the key properties of N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate?

N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate has a molecular weight of 1252.11 g/mol, XLogP of 14.67, 35 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[2-(octylsulfonylamino)phenoxy]acetamide;hexadecyl 3-[[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanoyl]amino]-4-methylbenzoate is sourced from PubChem (CID 91020893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).