tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H43ClF3N5O8S — CID 58593860

About tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58593860) has the molecular formula C35H43ClF3N5O8S and a molecular weight of 786.27 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58593860
• Molecular Formula: C35H43ClF3N5O8S
• Molecular Weight: 786.27 g/mol
• Exact Mass: 785.25
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3c(Cl)cccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C35H43ClF3N5O8S/c1-8-18-16-34(18,30(47)43-53(49,50)20-12-13-20)42-28(45)23-14-19(17-44(23)29(46)27(32(2,3)4)41-31(48)52-33(5,6)7)51-24-15-25(35(37,38)39)40-26-21(24)10-9-11-22(26)36/h8-11,15,18-20,23,27H,1,12-14,16-17H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t18?,19-,23+,27-,34-/m1/s1
• InChIKey: GDLCETQZDLNZAO-SPMFEUADSA-N
• XLogP: 4.86
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.27
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58593860) is tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(C(F)(F)F)nc3c(Cl)cccc23)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)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is GDLCETQZDLNZAO-SPMFEUADSA-N. The full InChI is InChI=1S/C35H43ClF3N5O8S/c1-8-18-16-34(18,30(47)43-53(49,50)20-12-13-20)42-28(45)23-14-19(17-44(23)29(46)27(32(2,3)4)41-31(48)52-33(5,6)7)51-24-15-25(35(37,38)39)40-26-21(24)10-9-11-22(26)36/h8-11,15,18-20,23,27H,1,12-14,16-17H2,2-7H3,(H,41,48)(H,42,45)(H,43,47)/t18?,19-,23+,27-,34-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 786.27 g/mol, XLogP of 4.86, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]oxy-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58593860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).