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

C42H57N5O9SSi — CID 59997110

About tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 59997110) has the molecular formula C42H57N5O9SSi and a molecular weight of 836.10 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 59997110
• Molecular Formula: C42H57N5O9SSi
• Molecular Weight: 836.10 g/mol
• Exact Mass: 835.36
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5([Si](C)(C)C)CC5)CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C42H57N5O9SSi/c1-39(2,3)34(44-38(51)56-40(4,5)6)36(49)47-25-28(55-33-24-30(26-14-12-11-13-15-26)43-31-22-27(54-7)16-17-29(31)33)23-32(47)35(48)45-41(18-19-41)37(50)46-57(52,53)42(20-21-42)58(8,9)10/h11-17,22,24,28,32,34H,18-21,23,25H2,1-10H3,(H,44,51)(H,45,48)(H,46,50)/t28-,32+,34-/m1/s1
• InChIKey: SIJYUDXPJPXDSD-FXPIJTFKSA-N
• XLogP: 5.70
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.10
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 59997110) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]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-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)NS(=O)(=O)C5([Si](C)(C)C)CC5)CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C3)cc(-c3ccccc3)nc2c1.

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

The InChIKey is SIJYUDXPJPXDSD-FXPIJTFKSA-N. The full InChI is InChI=1S/C42H57N5O9SSi/c1-39(2,3)34(44-38(51)56-40(4,5)6)36(49)47-25-28(55-33-24-30(26-14-12-11-13-15-26)43-31-22-27(54-7)16-17-29(31)33)23-32(47)35(48)45-41(18-19-41)37(50)46-57(52,53)42(20-21-42)58(8,9)10/h11-17,22,24,28,32,34H,18-21,23,25H2,1-10H3,(H,44,51)(H,45,48)(H,46,50)/t28-,32+,34-/m1/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 836.10 g/mol, XLogP of 5.70, 12 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)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-trimethylsilylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59997110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).