oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate

C45H58N6O9S2 — CID 123818232

About oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate

oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate (PubChem CID 123818232) has the molecular formula C45H58N6O9S2 and a molecular weight of 891.13 g/mol. Its IUPAC name is oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate.

Molecular Properties

• Compound Name: oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate
• PubChem CID: 123818232
• Molecular Formula: C45H58N6O9S2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.37
• IUPAC Name: oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate
• 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](NC(=O)OC4COC4)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21
• InChI: InChI=1S/C45H58N6O9S2/c1-27(2)51-35-17-11-15-32(39-46-34(26-61-39)28-12-9-10-13-28)38(35)48-42(51)59-30-20-36-37(52)22-45(41(54)49-62(56,57)44(3)18-19-44)21-29(45)14-7-5-4-6-8-16-33(40(53)50(36)23-30)47-43(55)60-31-24-58-25-31/h7,11,14-15,17,26-31,33,36H,4-6,8-10,12-13,16,18-25H2,1-3H3,(H,47,55)(H,49,54)/b14-7-/t29-,30-,33+,36+,45-/m1/s1
• InChIKey: OEPDLZUSLPWMFR-HUPXYWRXSA-N
• XLogP: 6.72
• TPSA: 188.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate?

The IUPAC name of oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate (CID 123818232) is oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate.

What is the SMILES notation for oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate?

The canonical SMILES for oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate 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](NC(=O)OC4COC4)C(=O)N3C2)nc2c(-c3nc(C4CCCC4)cs3)cccc21.

What is the InChIKey of oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate?

The InChIKey is OEPDLZUSLPWMFR-HUPXYWRXSA-N. The full InChI is InChI=1S/C45H58N6O9S2/c1-27(2)51-35-17-11-15-32(39-46-34(26-61-39)28-12-9-10-13-28)38(35)48-42(51)59-30-20-36-37(52)22-45(41(54)49-62(56,57)44(3)18-19-44)21-29(45)14-7-5-4-6-8-16-33(40(53)50(36)23-30)47-43(55)60-31-24-58-25-31/h7,11,14-15,17,26-31,33,36H,4-6,8-10,12-13,16,18-25H2,1-3H3,(H,47,55)(H,49,54)/b14-7-/t29-,30-,33+,36+,45-/m1/s1.

What are the key properties of oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate?

oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate has a molecular weight of 891.13 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for oxetan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[4-(4-cyclopentyl-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]carbamate is sourced from PubChem (CID 123818232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).