(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

C36H49N5O8S — CID 11542171

IUPAC(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O8S/c1-9-22-19-36(22,33(45)40-50(46,47)25-11-12-25)39-30(43)28-17-24(49-31-26-13-10-23(48-8)16-21(26)14-15-37-31)20-41(28)32(44)27(34(2,3)4)18-29(42)38-35(5,6)7/h9-10,13-16,22,24-25,27-28H,1,11-12,17-20H2,2-8H3,(H,38,42)(H,39,43)(H,40,45)/t22-,24-,27-,28+,36-/m1/s1
InChIKeyFGTUQPSHGBCRPJ-VMKZEEJDSA-N
MW711.88 g/mol
LogP3.23
Rot. Bonds12

About (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (PubChem CID 11542171) has the molecular formula C36H49N5O8S and a molecular weight of 711.88 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
PubChem CID11542171
Molecular FormulaC36H49N5O8S
Molecular Weight711.88 g/mol
Exact Mass711.33
IUPAC Name(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C36H49N5O8S/c1-9-22-19-36(22,33(45)40-50(46,47)25-11-12-25)39-30(43)28-17-24(49-31-26-13-10-23(48-8)16-21(26)14-15-37-31)20-41(28)32(44)27(34(2,3)4)18-29(42)38-35(5,6)7/h9-10,13-16,22,24-25,27-28H,1,11-12,17-20H2,2-8H3,(H,38,42)(H,39,43)(H,40,45)/t22-,24-,27-,28+,36-/m1/s1
InChIKeyFGTUQPSHGBCRPJ-VMKZEEJDSA-N
XLogP3.23
TPSA173.10 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.88
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide (CID 11542171) is (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nccc3cc(OC)ccc23)CN1C(=O)[C@@H](CC(=O)NC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is FGTUQPSHGBCRPJ-VMKZEEJDSA-N. The full InChI is InChI=1S/C36H49N5O8S/c1-9-22-19-36(22,33(45)40-50(46,47)25-11-12-25)39-30(43)28-17-24(49-31-26-13-10-23(48-8)16-21(26)14-15-37-31)20-41(28)32(44)27(34(2,3)4)18-29(42)38-35(5,6)7/h9-10,13-16,22,24-25,27-28H,1,11-12,17-20H2,2-8H3,(H,38,42)(H,39,43)(H,40,45)/t22-,24-,27-,28+,36-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 711.88 g/mol, XLogP of 3.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[2-(tert-butylamino)-2-oxoethyl]-3,3-dimethylbutanoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11542171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).