(4-fluorophenyl) 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

C43H46FN5O8S — CID 11308847

IUPAC(4-fluorophenyl) 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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C43H46FN5O8S/c1-5-29-25-43(29,39(52)48-58(54,55)42(20-21-42)24-27-11-7-6-8-12-27)47-36(50)34-23-32(56-37-33-14-10-9-13-28(33)19-22-45-37)26-49(34)38(51)35(41(2,3)4)46-40(53)57-31-17-15-30(44)16-18-31/h5-19,22,29,32,34-35H,1,20-21,23-26H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t29-,32-,34+,35-,43-/m1/s1
InChIKeyGNVJAYJKUZYGMV-RUQQSYEHSA-N
MW811.93 g/mol
LogP5.21
Rot. Bonds13

About (4-fluorophenyl) 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

(4-fluorophenyl) 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 11308847) has the molecular formula C43H46FN5O8S and a molecular weight of 811.93 g/mol. Its IUPAC name is (4-fluorophenyl) 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(4-fluorophenyl) 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 CID11308847
Molecular FormulaC43H46FN5O8S
Molecular Weight811.93 g/mol
Exact Mass811.31
IUPAC Name(4-fluorophenyl) 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
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3ccccc23)CN1C(=O)[C@@H](NC(=O)Oc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1
InChIInChI=1S/C43H46FN5O8S/c1-5-29-25-43(29,39(52)48-58(54,55)42(20-21-42)24-27-11-7-6-8-12-27)47-36(50)34-23-32(56-37-33-14-10-9-13-28(33)19-22-45-37)26-49(34)38(51)35(41(2,3)4)46-40(53)57-31-17-15-30(44)16-18-31/h5-19,22,29,32,34-35H,1,20-21,23-26H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t29-,32-,34+,35-,43-/m1/s1
InChIKeyGNVJAYJKUZYGMV-RUQQSYEHSA-N
XLogP5.21
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.93
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4-fluorophenyl) 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 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 (4-fluorophenyl) 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 11308847) is (4-fluorophenyl) 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 (4-fluorophenyl) 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 (4-fluorophenyl) 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)Oc1ccc(F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(Cc2ccccc2)CC1.
What is the InChIKey of (4-fluorophenyl) 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 GNVJAYJKUZYGMV-RUQQSYEHSA-N. The full InChI is InChI=1S/C43H46FN5O8S/c1-5-29-25-43(29,39(52)48-58(54,55)42(20-21-42)24-27-11-7-6-8-12-27)47-36(50)34-23-32(56-37-33-14-10-9-13-28(33)19-22-45-37)26-49(34)38(51)35(41(2,3)4)46-40(53)57-31-17-15-30(44)16-18-31/h5-19,22,29,32,34-35H,1,20-21,23-26H2,2-4H3,(H,46,53)(H,47,50)(H,48,52)/t29-,32-,34+,35-,43-/m1/s1.
What are the key properties of (4-fluorophenyl) 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?
(4-fluorophenyl) 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 811.93 g/mol, XLogP of 5.21, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 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 11308847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).