tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C47H60N6O8S2 — CID 123988847

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 123988847) has the molecular formula C47H60N6O8S2 and a molecular weight of 901.16 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 123988847
• Molecular Formula: C47H60N6O8S2
• Molecular Weight: 901.16 g/mol
• Exact Mass: 900.39
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: Cc1sc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)N(C)C)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)nc1-c1ccccc1
• InChI: InChI=1S/C47H60N6O8S2/c1-29(2)53-36-23-17-22-35(42-48-40(30(3)62-42)31-18-14-12-15-19-31)41(36)49-45(53)60-34-25-37-38(54)27-47(44(57)50-63(58,59)51(7)8)26-33(47)21-16-11-9-10-13-20-32(43(56)52(37)28-34)24-39(55)61-46(4,5)6/h12,14-19,21-23,29,32-34,37H,9-11,13,20,24-28H2,1-8H3,(H,50,57)/b21-16-/t32-,33-,34-,37+,47-/m1/s1
• InChIKey: JXPNXCAHPAFDHM-IRIGUYJYSA-N
• XLogP: 7.82
• TPSA: 170.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.16
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 123988847) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is Cc1sc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)N(C)C)C[C@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)nc1-c1ccccc1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is JXPNXCAHPAFDHM-IRIGUYJYSA-N. The full InChI is InChI=1S/C47H60N6O8S2/c1-29(2)53-36-23-17-22-35(42-48-40(30(3)62-42)31-18-14-12-15-19-31)41(36)49-45(53)60-34-25-37-38(54)27-47(44(57)50-63(58,59)51(7)8)26-33(47)21-16-11-9-10-13-20-32(43(56)52(37)28-34)24-39(55)61-46(4,5)6/h12,14-19,21-23,29,32-34,37H,9-11,13,20,24-28H2,1-8H3,(H,50,57)/b21-16-/t32-,33-,34-,37+,47-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 901.16 g/mol, XLogP of 7.82, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-(5-methyl-4-phenyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 123988847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).