tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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

C50H63N5O8S2 — CID 58213360

About tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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-benzyl-5-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 58213360) has the molecular formula C50H63N5O8S2 and a molecular weight of 926.21 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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-benzyl-5-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: 58213360
• Molecular Formula: C50H63N5O8S2
• Molecular Weight: 926.21 g/mol
• Exact Mass: 925.41
• IUPAC Name: tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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: Cc1sc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)nc1Cc1ccccc1
• InChI: InChI=1S/C50H63N5O8S2/c1-31(2)55-39-22-16-21-37(44-51-38(32(3)64-44)25-33-17-12-11-13-18-33)43(39)52-47(55)62-36-27-40-41(56)29-50(46(59)53-65(60,61)49(7)23-24-49)28-35(50)20-15-10-8-9-14-19-34(45(58)54(40)30-36)26-42(57)63-48(4,5)6/h11-13,15-18,20-22,31,34-36,40H,8-10,14,19,23-30H2,1-7H3,(H,53,59)/b20-15-/t34-,35+,36-,40+,50-/m1/s1
• InChIKey: UXUCVUNIWXPWIN-DKRDORDCSA-N
• XLogP: 8.82
• 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	926.21
LogP ≤ 5	8.82
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,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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-benzyl-5-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 58213360) is tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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-benzyl-5-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-benzyl-5-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 Cc1sc(-c2cccc3c2nc(O[C@@H]2C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@@H]5/C=C\CCCCC[C@H](CC(=O)OC(C)(C)C)C(=O)N4C2)n3C(C)C)nc1Cc1ccccc1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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 UXUCVUNIWXPWIN-DKRDORDCSA-N. The full InChI is InChI=1S/C50H63N5O8S2/c1-31(2)55-39-22-16-21-37(44-51-38(32(3)64-44)25-33-17-12-11-13-18-33)43(39)52-47(55)62-36-27-40-41(56)29-50(46(59)53-65(60,61)49(7)23-24-49)28-35(50)20-15-10-8-9-14-19-34(45(58)54(40)30-36)26-42(57)63-48(4,5)6/h11-13,15-18,20-22,31,34-36,40H,8-10,14,19,23-30H2,1-7H3,(H,53,59)/b20-15-/t34-,35+,36-,40+,50-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6R,7Z,14R,18R)-18-[4-(4-benzyl-5-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-benzyl-5-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 926.21 g/mol, XLogP of 8.82, 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-benzyl-5-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 58213360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).