(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide

C39H46F2N6O8S — CID 25065557

IUPAC(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nc3c(c4cc(OC)ccc24)OCCN3C)C[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C39H46F2N6O8S/c1-7-21-19-39(21,37(50)45-56(51,52)25-10-11-25)47-20-24(55-36-26-12-9-23(53-6)17-27(26)31-33(43-36)46(5)14-15-54-31)18-30(47)34(48)44-35(49)32(38(2,3)4)42-22-8-13-28(40)29(41)16-22/h7-9,12-13,16-17,21,24-25,30,32,42H,1,10-11,14-15,18-20H2,2-6H3,(H,45,50)(H,44,48,49)/t21-,24-,30+,32-,39-/m1/s1
InChIKeyCLAHPRGISQBASC-MCWWRWRFSA-N
MW796.89 g/mol
LogP3.89
Rot. Bonds12

About (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide

(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide (PubChem CID 25065557) has the molecular formula C39H46F2N6O8S and a molecular weight of 796.89 g/mol. Its IUPAC name is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide
PubChem CID25065557
Molecular FormulaC39H46F2N6O8S
Molecular Weight796.89 g/mol
Exact Mass796.31
IUPAC Name(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nc3c(c4cc(OC)ccc24)OCCN3C)C[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc(F)c(F)c1)C(C)(C)C
InChIInChI=1S/C39H46F2N6O8S/c1-7-21-19-39(21,37(50)45-56(51,52)25-10-11-25)47-20-24(55-36-26-12-9-23(53-6)17-27(26)31-33(43-36)46(5)14-15-54-31)18-30(47)34(48)44-35(49)32(38(2,3)4)42-22-8-13-28(40)29(41)16-22/h7-9,12-13,16-17,21,24-25,30,32,42H,1,10-11,14-15,18-20H2,2-6H3,(H,45,50)(H,44,48,49)/t21-,24-,30+,32-,39-/m1/s1
InChIKeyCLAHPRGISQBASC-MCWWRWRFSA-N
XLogP3.89
TPSA168.50 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.89
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide (CID 25065557) is (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N1C[C@H](Oc2nc3c(c4cc(OC)ccc24)OCCN3C)C[C@H]1C(=O)NC(=O)[C@@H](Nc1ccc(F)c(F)c1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide?
The InChIKey is CLAHPRGISQBASC-MCWWRWRFSA-N. The full InChI is InChI=1S/C39H46F2N6O8S/c1-7-21-19-39(21,37(50)45-56(51,52)25-10-11-25)47-20-24(55-36-26-12-9-23(53-6)17-27(26)31-33(43-36)46(5)14-15-54-31)18-30(47)34(48)44-35(49)32(38(2,3)4)42-22-8-13-28(40)29(41)16-22/h7-9,12-13,16-17,21,24-25,30,32,42H,1,10-11,14-15,18-20H2,2-6H3,(H,45,50)(H,44,48,49)/t21-,24-,30+,32-,39-/m1/s1.
What are the key properties of (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide has a molecular weight of 796.89 g/mol, XLogP of 3.89, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-(3,4-difluoroanilino)-3,3-dimethylbutanoyl]-4-[(9-methoxy-4-methyl-2,3-dihydro-[1,4]oxazino[3,2-c]isoquinolin-6-yl)oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25065557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).