2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C41H48F3N5O9S — CID 129082517

IUPAC2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H48F3N5O9S/c1-8-24-21-40(24,36(52)48-59(54,55)29-14-15-29)47-33(50)31-20-28(57-34-30-16-13-27(56-7)19-23(30)17-18-45-34)22-49(31)35(51)32(38(2,3)4)46-37(53)58-39(5,6)25-9-11-26(12-10-25)41(42,43)44/h8-13,16-19,24,28-29,31-32H,1,14-15,20-22H2,2-7H3,(H,46,53)(H,47,50)(H,48,52)/t24?,28-,31+,32-,40-/m1/s1
InChIKeyCKHPYCAEDYNZOT-YQJDJYLPSA-N
MW843.92 g/mol
LogP5.36
Rot. Bonds13

About 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129082517) has the molecular formula C41H48F3N5O9S and a molecular weight of 843.92 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID129082517
Molecular FormulaC41H48F3N5O9S
Molecular Weight843.92 g/mol
Exact Mass843.31
IUPAC Name2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H48F3N5O9S/c1-8-24-21-40(24,36(52)48-59(54,55)29-14-15-29)47-33(50)31-20-28(57-34-30-16-13-27(56-7)19-23(30)17-18-45-34)22-49(31)35(51)32(38(2,3)4)46-37(53)58-39(5,6)25-9-11-26(12-10-25)41(42,43)44/h8-13,16-19,24,28-29,31-32H,1,14-15,20-22H2,2-7H3,(H,46,53)(H,47,50)(H,48,52)/t24?,28-,31+,32-,40-/m1/s1
InChIKeyCKHPYCAEDYNZOT-YQJDJYLPSA-N
XLogP5.36
TPSA182.33 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.92
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129082517) is 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)c1ccc(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CKHPYCAEDYNZOT-YQJDJYLPSA-N. The full InChI is InChI=1S/C41H48F3N5O9S/c1-8-24-21-40(24,36(52)48-59(54,55)29-14-15-29)47-33(50)31-20-28(57-34-30-16-13-27(56-7)19-23(30)17-18-45-34)22-49(31)35(51)32(38(2,3)4)46-37(53)58-39(5,6)25-9-11-26(12-10-25)41(42,43)44/h8-13,16-19,24,28-29,31-32H,1,14-15,20-22H2,2-7H3,(H,46,53)(H,47,50)(H,48,52)/t24?,28-,31+,32-,40-/m1/s1.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 843.92 g/mol, XLogP of 5.36, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]propan-2-yl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129082517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).