tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H48FN5O8S2 — CID 71494229

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 71494229) has the molecular formula C42H48FN5O8S2 and a molecular weight of 834.00 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 71494229
• Molecular Formula: C42H48FN5O8S2
• Molecular Weight: 834.00 g/mol
• Exact Mass: 833.29
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3c2sc2cc(F)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C42H48FN5O8S2/c1-8-24-21-42(24,38(51)47-58(53,54)27-15-16-27)46-36(49)30-19-26(22-48(30)37(50)35(40(2,3)4)45-39(52)56-41(5,6)7)55-31-20-29(23-12-10-9-11-13-23)44-33-28-17-14-25(43)18-32(28)57-34(31)33/h8-14,17-18,20,24,26-27,30,35H,1,15-16,19,21-22H2,2-7H3,(H,45,52)(H,46,49)(H,47,51)/t24-,26-,30+,35-,42-/m1/s1
• InChIKey: DZGRSTJLPSAGPJ-REOBZTPWSA-N
• XLogP: 6.21
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.00
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 71494229) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3c2sc2cc(F)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is DZGRSTJLPSAGPJ-REOBZTPWSA-N. The full InChI is InChI=1S/C42H48FN5O8S2/c1-8-24-21-42(24,38(51)47-58(53,54)27-15-16-27)46-36(49)30-19-26(22-48(30)37(50)35(40(2,3)4)45-39(52)56-41(5,6)7)55-31-20-29(23-12-10-9-11-13-23)44-33-28-17-14-25(43)18-32(28)57-34(31)33/h8-14,17-18,20,24,26-27,30,35H,1,15-16,19,21-22H2,2-7H3,(H,45,52)(H,46,49)(H,47,51)/t24-,26-,30+,35-,42-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 834.00 g/mol, XLogP of 6.21, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-fluoro-2-phenyl-[1]benzothiolo[3,2-b]pyridin-4-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71494229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).