tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C42H55N7O8S — CID 58212760

About tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58212760) has the molecular formula C42H55N7O8S and a molecular weight of 818.01 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58212760
• Molecular Formula: C42H55N7O8S
• Molecular Weight: 818.01 g/mol
• Exact Mass: 817.38
• IUPAC Name: tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-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)OC(C)(C)C)C(=O)N3C2)nc2c(-c3cncnc3)cccc21
• InChI: InChI=1S/C42H55N7O8S/c1-26(2)49-32-16-12-14-30(27-22-43-25-44-23-27)35(32)46-38(49)56-29-19-33-34(50)21-42(37(52)47-58(54,55)41(6)17-18-41)20-28(42)13-10-8-7-9-11-15-31(36(51)48(33)24-29)45-39(53)57-40(3,4)5/h10,12-14,16,22-23,25-26,28-29,31,33H,7-9,11,15,17-21,24H2,1-6H3,(H,45,53)(H,47,52)/b13-10-/t28-,29+,31-,33-,42+/m0/s1
• InChIKey: SHKNJLNLEBPXTR-POBVGRPOSA-N
• XLogP: 5.80
• TPSA: 191.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	818.01
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
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-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58212760) is tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-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)OC(C)(C)C)C(=O)N3C2)nc2c(-c3cncnc3)cccc21.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SHKNJLNLEBPXTR-POBVGRPOSA-N. The full InChI is InChI=1S/C42H55N7O8S/c1-26(2)49-32-16-12-14-30(27-22-43-25-44-23-27)35(32)46-38(49)56-29-19-33-34(50)21-42(37(52)47-58(54,55)41(6)17-18-41)20-28(42)13-10-8-7-9-11-15-31(36(51)48(33)24-29)45-39(53)57-40(3,4)5/h10,12-14,16,22-23,25-26,28-29,31,33H,7-9,11,15,17-21,24H2,1-6H3,(H,45,53)(H,47,52)/b13-10-/t28-,29+,31-,33-,42+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 818.01 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,7Z,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(1-propan-2-yl-4-pyrimidin-5-ylbenzimidazol-2-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58212760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).