tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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

C48H62N6O8S2 — CID 161424602

About tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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 161424602) has the molecular formula C48H62N6O8S2 and a molecular weight of 915.19 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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: 161424602
• Molecular Formula: C48H62N6O8S2
• Molecular Weight: 915.19 g/mol
• Exact Mass: 914.41
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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: Cc1ccc(Cc2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)C[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1
• InChI: InChI=1S/C48H62N6O8S2/c1-30(2)54-38-18-14-17-37(43-49-35(29-63-43)23-32-21-19-31(3)20-22-32)42(38)50-46(54)61-36-25-39-40(55)27-48(45(58)51-64(59,60)52(7)8)26-34(48)16-13-11-9-10-12-15-33(44(57)53(39)28-36)24-41(56)62-47(4,5)6/h13-14,16-22,29-30,33-34,36,39H,9-12,15,23-28H2,1-8H3,(H,51,58)/b16-13-/t33-,34-,36-,39+,48-/m1/s1
• InChIKey: VXEOIELERBWMPT-NQJGATIHSA-N
• XLogP: 7.74
• TPSA: 170.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.19
LogP ≤ 5	7.74
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-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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 161424602) is tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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 Cc1ccc(Cc2csc(-c3cccc4c3nc(O[C@@H]3C[C@H]5C(=O)C[C@]6(C(=O)NS(=O)(=O)N(C)C)C[C@H]6/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N5C3)n4C(C)C)n2)cc1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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 VXEOIELERBWMPT-NQJGATIHSA-N. The full InChI is InChI=1S/C48H62N6O8S2/c1-30(2)54-38-18-14-17-37(43-49-35(29-63-43)23-32-21-19-31(3)20-22-32)42(38)50-46(54)61-36-25-39-40(55)27-48(45(58)51-64(59,60)52(7)8)26-34(48)16-13-11-9-10-12-15-33(44(57)53(39)28-36)24-41(56)62-47(4,5)6/h13-14,16-22,29-30,33-34,36,39H,9-12,15,23-28H2,1-8H3,(H,51,58)/b16-13-/t33-,34-,36-,39+,48-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,14R,18R)-4-(dimethylsulfamoylcarbamoyl)-18-[4-[4-[(4-methylphenyl)methyl]-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-[4-[(4-methylphenyl)methyl]-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 915.19 g/mol, XLogP of 7.74, 11 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-[4-[(4-methylphenyl)methyl]-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 161424602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).