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

C49H60ClN5O8S2 — CID 58213033

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

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 58213033) has the molecular formula C49H60ClN5O8S2 and a molecular weight of 946.63 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 58213033
• Molecular Formula: C49H60ClN5O8S2
• Molecular Weight: 946.63 g/mol
• Exact Mass: 945.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(Cc4ccccc4Cl)cs3)cccc21
• InChI: InChI=1S/C49H60ClN5O8S2/c1-30(2)55-38-20-14-18-36(43-51-34(29-64-43)23-31-15-12-13-19-37(31)50)42(38)52-46(55)62-35-25-39-40(56)27-49(45(59)53-65(60,61)48(6)21-22-48)26-33(49)17-11-9-7-8-10-16-32(44(58)54(39)28-35)24-41(57)63-47(3,4)5/h11-15,17-20,29-30,32-33,35,39H,7-10,16,21-28H2,1-6H3,(H,53,59)/b17-11-/t32-,33+,35-,39+,49-/m1/s1
• InChIKey: HYEWJXBSPPFQBZ-APBWVYPDSA-N
• XLogP: 9.17
• TPSA: 166.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.63
LogP ≤ 5	9.17
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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 58213033) is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)C5(C)CC5)C[C@@H]4/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)nc2c(-c3nc(Cc4ccccc4Cl)cs3)cccc21.

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

The InChIKey is HYEWJXBSPPFQBZ-APBWVYPDSA-N. The full InChI is InChI=1S/C49H60ClN5O8S2/c1-30(2)55-38-20-14-18-36(43-51-34(29-64-43)23-31-15-12-13-19-37(31)50)42(38)52-46(55)62-35-25-39-40(56)27-49(45(59)53-65(60,61)48(6)21-22-48)26-33(49)17-11-9-7-8-10-16-32(44(58)54(39)28-35)24-41(57)63-47(3,4)5/h11-15,17-20,29-30,32-33,35,39H,7-10,16,21-28H2,1-6H3,(H,53,59)/b17-11-/t32-,33+,35-,39+,49-/m1/s1.

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

tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 946.63 g/mol, XLogP of 9.17, 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,6R,7Z,14R,18R)-18-[4-[4-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 58213033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).