2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C42H53N5O8S — CID 11491248

About 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 11491248) has the molecular formula C42H53N5O8S and a molecular weight of 787.98 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 11491248
• Molecular Formula: C42H53N5O8S
• Molecular Weight: 787.98 g/mol
• Exact Mass: 787.36
• IUPAC Name: 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-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](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
• InChI: InChI=1S/C42H53N5O8S/c1-8-29-24-42(29,37(50)46-56(52,53)41(19-20-41)23-27-14-10-9-11-15-27)45-34(48)32-22-30(55-35-31-17-13-12-16-28(31)18-21-43-35)25-47(32)36(49)33(40(5,6)7)44-38(51)54-26-39(2,3)4/h8-18,21,29-30,32-33H,1,19-20,22-26H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t29-,30-,32+,33-,42-/m1/s1
• InChIKey: IPGCMWWYLOHXAW-WXQCKUKNSA-N
• XLogP: 5.05
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.98
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 11491248) is 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-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](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)OCC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.

What is the InChIKey of 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is IPGCMWWYLOHXAW-WXQCKUKNSA-N. The full InChI is InChI=1S/C42H53N5O8S/c1-8-29-24-42(29,37(50)46-56(52,53)41(19-20-41)23-27-14-10-9-11-15-27)45-34(48)32-22-30(55-35-31-17-13-12-16-28(31)18-21-43-35)25-47(32)36(49)33(40(5,6)7)44-38(51)54-26-39(2,3)4/h8-18,21,29-30,32-33H,1,19-20,22-26H2,2-7H3,(H,44,51)(H,45,48)(H,46,50)/t29-,30-,32+,33-,42-/m1/s1.

What are the key properties of 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 787.98 g/mol, XLogP of 5.05, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-[(1-benzylcyclopropyl)sulfonylcarbamoyl]-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 11491248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).