propan-2-yl N-[18-[4-(4-cyclobutyl-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

C43H57N7O8S2 — CID 123976879

About propan-2-yl N-[18-[4-(4-cyclobutyl-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

propan-2-yl N-[18-[4-(4-cyclobutyl-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 123976879) has the molecular formula C43H57N7O8S2 and a molecular weight of 864.10 g/mol. Its IUPAC name is propan-2-yl N-[18-[4-(4-cyclobutyl-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: propan-2-yl N-[18-[4-(4-cyclobutyl-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: 123976879
• Molecular Formula: C43H57N7O8S2
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.37
• IUPAC Name: propan-2-yl N-[18-[4-(4-cyclobutyl-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)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4c(-c5nc(C6CCC6)cs5)cccc4n3C(C)C)CN2C1=O
• InChI: InChI=1S/C43H57N7O8S2/c1-25(2)50-33-18-12-16-30(37-44-32(24-59-37)27-13-11-14-27)35(33)46-40(50)58-29-21-34-36(51)47-43(39(53)48-60(55,56)42(5)19-20-42)22-28(43)15-9-7-6-8-10-17-31(38(52)49(34)23-29)45-41(54)57-26(3)4/h9,12,15-16,18,24-29,31,34H,6-8,10-11,13-14,17,19-23H2,1-5H3,(H,45,54)(H,47,51)(H,48,53)
• InChIKey: WPLXCXXZKKSHPH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 190.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	6.25
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 propan-2-yl N-[18-[4-(4-cyclobutyl-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 propan-2-yl N-[18-[4-(4-cyclobutyl-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 123976879) is propan-2-yl N-[18-[4-(4-cyclobutyl-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 propan-2-yl N-[18-[4-(4-cyclobutyl-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 propan-2-yl N-[18-[4-(4-cyclobutyl-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)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC(Oc3nc4c(-c5nc(C6CCC6)cs5)cccc4n3C(C)C)CN2C1=O.

What is the InChIKey of propan-2-yl N-[18-[4-(4-cyclobutyl-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 WPLXCXXZKKSHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57N7O8S2/c1-25(2)50-33-18-12-16-30(37-44-32(24-59-37)27-13-11-14-27)35(33)46-40(50)58-29-21-34-36(51)47-43(39(53)48-60(55,56)42(5)19-20-42)22-28(43)15-9-7-6-8-10-17-31(38(52)49(34)23-29)45-41(54)57-26(3)4/h9,12,15-16,18,24-29,31,34H,6-8,10-11,13-14,17,19-23H2,1-5H3,(H,45,54)(H,47,51)(H,48,53).

What are the key properties of propan-2-yl N-[18-[4-(4-cyclobutyl-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?

propan-2-yl N-[18-[4-(4-cyclobutyl-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 864.10 g/mol, XLogP of 6.25, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[18-[4-(4-cyclobutyl-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 123976879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).