tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C44H49N5O10S — CID 24999964

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 24999964) has the molecular formula C44H49N5O10S and a molecular weight of 839.97 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 24999964
• Molecular Formula: C44H49N5O10S
• Molecular Weight: 839.97 g/mol
• Exact Mass: 839.32
• IUPAC Name: tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C44H49N5O10S/c1-7-29-22-44(29,41(52)48-60(54,55)31-13-9-8-10-14-31)47-39(50)35-21-30(23-49(35)40(51)38(26(2)3)46-42(53)59-43(4,5)6)56-24-28-19-34(45-33-16-12-11-15-32(28)33)27-17-18-36-37(20-27)58-25-57-36/h7-20,26,29-30,35,38H,1,21-25H2,2-6H3,(H,46,53)(H,47,50)(H,48,52)/t29-,30-,35+,38+,44-/m1/s1
• InChIKey: IRIFKISIXDQBMD-DYDHSIBRSA-N
• XLogP: 5.23
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.97
LogP ≤ 5	5.23
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-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 24999964) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OCc2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NS(=O)(=O)c1ccccc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IRIFKISIXDQBMD-DYDHSIBRSA-N. The full InChI is InChI=1S/C44H49N5O10S/c1-7-29-22-44(29,41(52)48-60(54,55)31-13-9-8-10-14-31)47-39(50)35-21-30(23-49(35)40(51)38(26(2)3)46-42(53)59-43(4,5)6)56-24-28-19-34(45-33-16-12-11-15-32(28)33)27-17-18-36-37(20-27)58-25-57-36/h7-20,26,29-30,35,38H,1,21-25H2,2-6H3,(H,46,53)(H,47,50)(H,48,52)/t29-,30-,35+,38+,44-/m1/s1.

What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 839.97 g/mol, XLogP of 5.23, 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-[[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]methoxy]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 24999964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).