tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C45H57N7O8S2 — CID 58212844

About tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 58212844) has the molecular formula C45H57N7O8S2 and a molecular weight of 888.13 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 58212844
• Molecular Formula: C45H57N7O8S2
• Molecular Weight: 888.13 g/mol
• Exact Mass: 887.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(-c4cccnc4)cs3)cccc21
• InChI: InChI=1S/C45H57N7O8S2/c1-28(2)52-35-19-13-18-33(40-47-34(27-61-40)30-16-14-20-46-25-30)39(35)48-43(52)59-32-22-36-37(53)24-45(42(56)49-62(57,58)50(6)7)23-31(45)17-12-10-8-9-11-15-29(41(55)51(36)26-32)21-38(54)60-44(3,4)5/h12-14,16-20,25,27-29,31-32,36H,8-11,15,21-24,26H2,1-7H3,(H,49,56)/b17-12-/t29-,31+,32-,36+,45-/m1/s1
• InChIKey: NXUYISCTMUQXPA-QPKOUZTLSA-N
• XLogP: 6.91
• TPSA: 182.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.13
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 58212844) is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)N(C)C)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(-c4cccnc4)cs3)cccc21.

What is the InChIKey of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is NXUYISCTMUQXPA-QPKOUZTLSA-N. The full InChI is InChI=1S/C45H57N7O8S2/c1-28(2)52-35-19-13-18-33(40-47-34(27-61-40)30-16-14-20-46-25-30)39(35)48-43(52)59-32-22-36-37(53)24-45(42(56)49-62(57,58)50(6)7)23-31(45)17-12-10-8-9-11-15-29(41(55)51(36)26-32)21-38(54)60-44(3,4)5/h12-14,16-20,25,27-29,31-32,36H,8-11,15,21-24,26H2,1-7H3,(H,49,56)/b17-12-/t29-,31+,32-,36+,45-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 888.13 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-2,15-dioxo-18-[1-propan-2-yl-4-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzimidazol-2-yl]oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 58212844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).