tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C45H50F3N5O10S — CID 21158175

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 21158175) has the molecular formula C45H50F3N5O10S and a molecular weight of 909.98 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 21158175
• Molecular Formula: C45H50F3N5O10S
• Molecular Weight: 909.98 g/mol
• Exact Mass: 909.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C45H50F3N5O10S/c1-9-27-24-44(27,40(56)52-64(58,59)31-18-15-28(16-19-31)62-45(46,47)48)51-38(54)35-22-30(25-53(35)39(55)37(42(2,3)4)50-41(57)63-43(5,6)7)61-36-23-33(26-13-11-10-12-14-26)49-34-21-29(60-8)17-20-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t27?,30-,35+,37-,44?/m1/s1
• InChIKey: BDTOBFXXFGVHHI-RLIFVJQFSA-N
• XLogP: 6.66
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.98
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 21158175) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is BDTOBFXXFGVHHI-RLIFVJQFSA-N. The full InChI is InChI=1S/C45H50F3N5O10S/c1-9-27-24-44(27,40(56)52-64(58,59)31-18-15-28(16-19-31)62-45(46,47)48)51-38(54)35-22-30(25-53(35)39(55)37(42(2,3)4)50-41(57)63-43(5,6)7)61-36-23-33(26-13-11-10-12-14-26)49-34-21-29(60-8)17-20-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,50,57)(H,51,54)(H,52,56)/t27?,30-,35+,37-,44?/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 909.98 g/mol, XLogP of 6.66, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-[[4-(trifluoromethoxy)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 21158175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).