tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate

C49H60F2N6O8S2 — CID 123354458

About tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate

tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate (PubChem CID 123354458) has the molecular formula C49H60F2N6O8S2 and a molecular weight of 963.18 g/mol. Its IUPAC name is tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate
• PubChem CID: 123354458
• Molecular Formula: C49H60F2N6O8S2
• Molecular Weight: 963.18 g/mol
• Exact Mass: 962.39
• IUPAC Name: tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate
• SMILES: CC(C)n1c(OC2CC3CCC(C2)C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC3=O)nc2c(-c3nc(-c4ccc(F)cc4F)cs3)cccc21
• InChI: InChI=1S/C49H60F2N6O8S2/c1-28(2)57-39-16-12-14-35(43-52-38(27-66-43)34-20-19-32(50)25-36(34)51)40(39)54-45(57)64-33-23-29-17-18-30(24-33)42(59)55-49(44(60)56-67(62,63)48(6)21-22-48)26-31(49)13-10-8-7-9-11-15-37(41(29)58)53-46(61)65-47(3,4)5/h10,12-14,16,19-20,25,27-31,33,37H,7-9,11,15,17-18,21-24,26H2,1-6H3,(H,53,61)(H,55,59)(H,56,60)
• InChIKey: RYJMLMOYUNLAAE-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 187.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.18
LogP ≤ 5	9.10
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 tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate (CID 123354458) is tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate is CC(C)n1c(OC2CC3CCC(C2)C(=O)C(NC(=O)OC(C)(C)C)CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2(C)CC2)NC3=O)nc2c(-c3nc(-c4ccc(F)cc4F)cs3)cccc21.

What is the InChIKey of tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate?

The InChIKey is RYJMLMOYUNLAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60F2N6O8S2/c1-28(2)57-39-16-12-14-35(43-52-38(27-66-43)34-20-19-32(50)25-36(34)51)40(39)54-45(57)64-33-23-29-17-18-30(24-33)42(59)55-49(44(60)56-67(62,63)48(6)21-22-48)26-31(49)13-10-8-7-9-11-15-37(41(29)58)53-46(61)65-47(3,4)5/h10,12-14,16,19-20,25,27-31,33,37H,7-9,11,15,17-18,21-24,26H2,1-6H3,(H,53,61)(H,55,59)(H,56,60).

What are the key properties of tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate?

tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate has a molecular weight of 963.18 g/mol, XLogP of 9.10, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[18-[4-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1-propan-2-ylbenzimidazol-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3-azatricyclo[14.3.2.04,6]henicos-7-en-14-yl]carbamate is sourced from PubChem (CID 123354458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).