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

C46H59N5O9S — CID 59997072

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59997072) has the molecular formula C46H59N5O9S and a molecular weight of 858.07 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59997072
• Molecular Formula: C46H59N5O9S
• Molecular Weight: 858.07 g/mol
• Exact Mass: 857.40
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-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)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CCC2)CC1
• InChI: InChI=1S/C46H59N5O9S/c1-9-30-26-46(30,41(54)50-61(56,57)45(20-21-45)25-28-14-13-15-28)49-39(52)36-23-32(27-51(36)40(53)38(43(2,3)4)48-42(55)60-44(5,6)7)59-37-24-34(29-16-11-10-12-17-29)47-35-22-31(58-8)18-19-33(35)37/h9-12,16-19,22,24,28,30,32,36,38H,1,13-15,20-21,23,25-27H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32-,36+,38-,46-/m1/s1
• InChIKey: FUVMYEPMNDVGJP-DDPKYATOSA-N
• XLogP: 6.43
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.07
LogP ≤ 5	6.43
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-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59997072) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-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)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CCC2)CC1.

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

The InChIKey is FUVMYEPMNDVGJP-DDPKYATOSA-N. The full InChI is InChI=1S/C46H59N5O9S/c1-9-30-26-46(30,41(54)50-61(56,57)45(20-21-45)25-28-14-13-15-28)49-39(52)36-23-32(27-51(36)40(53)38(43(2,3)4)48-42(55)60-44(5,6)7)59-37-24-34(29-16-11-10-12-17-29)47-35-22-31(58-8)18-19-33(35)37/h9-12,16-19,22,24,28,30,32,36,38H,1,13-15,20-21,23,25-27H2,2-8H3,(H,48,55)(H,49,52)(H,50,54)/t30-,32-,36+,38-,46-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]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-[[(1R,2S)-1-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 858.07 g/mol, XLogP of 6.43, 14 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-[[1-(cyclobutylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59997072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).