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

C42H57N5O9S — CID 5277271

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 5277271) has the molecular formula C42H57N5O9S and a molecular weight of 808.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-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-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 5277271
• Molecular Formula: C42H57N5O9S
• Molecular Weight: 808.01 g/mol
• Exact Mass: 807.39
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]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(C3CC3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1
• InChI: InChI=1S/C42H57N5O9S/c1-9-26-22-42(26,37(50)46-57(52,53)41(16-17-41)21-24-10-11-24)45-35(48)32-19-28(23-47(32)36(49)34(39(2,3)4)44-38(51)56-40(5,6)7)55-33-20-30(25-12-13-25)43-31-18-27(54-8)14-15-29(31)33/h9,14-15,18,20,24-26,28,32,34H,1,10-13,16-17,19,21-23H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28+,32-,34+,42-/m0/s1
• InChIKey: OWMGOECUZJELGA-LZRBQNSSSA-N
• XLogP: 5.25
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.01
LogP ≤ 5	5.25
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)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-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-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 5277271) is tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-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-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-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-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]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(C3CC3)nc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(CC2CC2)CC1.

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

The InChIKey is OWMGOECUZJELGA-LZRBQNSSSA-N. The full InChI is InChI=1S/C42H57N5O9S/c1-9-26-22-42(26,37(50)46-57(52,53)41(16-17-41)21-24-10-11-24)45-35(48)32-19-28(23-47(32)36(49)34(39(2,3)4)44-38(51)56-40(5,6)7)55-33-20-30(25-12-13-25)43-31-18-27(54-8)14-15-29(31)33/h9,14-15,18,20,24-26,28,32,34H,1,10-13,16-17,19,21-23H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t26-,28+,32-,34+,42-/m0/s1.

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

tert-butyl N-[(2S)-1-[(2S,4R)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 808.01 g/mol, XLogP of 5.25, 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)-4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxy-2-[[(1S,2R)-1-[[1-(cyclopropylmethyl)cyclopropyl]sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).