cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C48H59N7O8S2 — CID 87415254

About cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 87415254) has the molecular formula C48H59N7O8S2 and a molecular weight of 926.17 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 87415254
• Molecular Formula: C48H59N7O8S2
• Molecular Weight: 926.17 g/mol
• Exact Mass: 925.39
• IUPAC Name: cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)nc2c(-c3nc(Cc4ccccc4)cs3)cccc21
• InChI: InChI=1S/C48H59N7O8S2/c1-30(2)55-38-22-14-20-36(42-49-33(29-64-42)25-31-15-8-7-9-16-31)40(38)51-45(55)62-35-26-39-41(56)52-48(44(58)53-65(60,61)47(3)23-24-47)27-32(48)17-10-5-4-6-11-21-37(43(57)54(39)28-35)50-46(59)63-34-18-12-13-19-34/h7-10,14-17,20,22,29-30,32,34-35,37,39H,4-6,11-13,18-19,21,23-28H2,1-3H3,(H,50,59)(H,52,56)(H,53,58)/b17-10-/t32-,35-,37+,39+,48-/m1/s1
• InChIKey: BQDNEEWJQIFTRT-AIZXDZEKSA-N
• XLogP: 7.11
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.17
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	3
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 cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 87415254) is cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC(C)n1c(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](NC(=O)OC4CCCC4)C(=O)N3C2)nc2c(-c3nc(Cc4ccccc4)cs3)cccc21.

What is the InChIKey of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is BQDNEEWJQIFTRT-AIZXDZEKSA-N. The full InChI is InChI=1S/C48H59N7O8S2/c1-30(2)55-38-22-14-20-36(42-49-33(29-64-42)25-31-15-8-7-9-16-31)40(38)51-45(55)62-35-26-39-41(56)52-48(44(58)53-65(60,61)47(3)23-24-47)27-32(48)17-10-5-4-6-11-21-37(43(57)54(39)28-35)50-46(59)63-34-18-12-13-19-34/h7-10,14-17,20,22,29-30,32,34-35,37,39H,4-6,11-13,18-19,21,23-28H2,1-3H3,(H,50,59)(H,52,56)(H,53,58)/b17-10-/t32-,35-,37+,39+,48-/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 926.17 g/mol, XLogP of 7.11, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-benzyl-1,3-thiazol-2-yl)-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 87415254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).