(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide

C41H47F3N6O8S2 — CID 59423536

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H47F3N6O8S2/c1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44/h6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53)/t25-,28-,32+,33-,40-/m1/s1
InChIKeyXGPWURGYBXEPGM-NAEWKNJDSA-N
MW872.99 g/mol
LogP5.32
Rot. Bonds13

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide (PubChem CID 59423536) has the molecular formula C41H47F3N6O8S2 and a molecular weight of 872.99 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
PubChem CID59423536
Molecular FormulaC41H47F3N6O8S2
Molecular Weight872.99 g/mol
Exact Mass872.28
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C41H47F3N6O8S2/c1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44/h6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53)/t25-,28-,32+,33-,40-/m1/s1
InChIKeyXGPWURGYBXEPGM-NAEWKNJDSA-N
XLogP5.32
TPSA177.62 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.99
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide (CID 59423536) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccc(OC(F)(F)F)cc3)cc3cc(OC)ccc23)CN1C(=O)[C@@H](NC1=NCCCS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
The InChIKey is XGPWURGYBXEPGM-NAEWKNJDSA-N. The full InChI is InChI=1S/C41H47F3N6O8S2/c1-6-25-21-40(25,37(53)49-60(54,55)29-13-14-29)48-34(51)32-20-28(22-50(32)36(52)33(39(2,3)4)47-38-45-16-7-17-59-38)57-35-30-15-12-27(56-5)18-24(30)19-31(46-35)23-8-10-26(11-9-23)58-41(42,43)44/h6,8-12,15,18-19,25,28-29,32-33H,1,7,13-14,16-17,20-22H2,2-5H3,(H,45,47)(H,48,51)(H,49,53)/t25-,28-,32+,33-,40-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 872.99 g/mol, XLogP of 5.32, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)-3,3-dimethylbutanoyl]-4-[6-methoxy-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59423536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).