(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide

C35H37N5O7S2 — CID 25105753

IUPAC(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37N5O7S2/c1-5-21-19-35(21,33(44)39-49(45,46)23-12-7-6-8-13-23)38-30(42)26-18-22(20-40(26)32(43)29(41)34(2,3)4)47-31-28(27-16-11-17-48-27)36-24-14-9-10-15-25(24)37-31/h5-17,21-22,26,29,41H,1,18-20H2,2-4H3,(H,38,42)(H,39,44)/t21-,22-,26+,29-,35-/m1/s1
InChIKeyJGCRGSAWIOEQDV-IXQOAPBOSA-N
MW703.84 g/mol
LogP3.68
Rot. Bonds10

About (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25105753) has the molecular formula C35H37N5O7S2 and a molecular weight of 703.84 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
PubChem CID25105753
Molecular FormulaC35H37N5O7S2
Molecular Weight703.84 g/mol
Exact Mass703.21
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37N5O7S2/c1-5-21-19-35(21,33(44)39-49(45,46)23-12-7-6-8-13-23)38-30(42)26-18-22(20-40(26)32(43)29(41)34(2,3)4)47-31-28(27-16-11-17-48-27)36-24-14-9-10-15-25(24)37-31/h5-17,21-22,26,29,41H,1,18-20H2,2-4H3,(H,38,42)(H,39,44)/t21-,22-,26+,29-,35-/m1/s1
InChIKeyJGCRGSAWIOEQDV-IXQOAPBOSA-N
XLogP3.68
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.84
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

(2S,4R)-N-[(1R,2S)-2-ethenyl-1-(sulfamoylcarbamoyl)cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105835
(2S,4R)-N-[(1R,2S)-2-ethenyl-1-[(1-methylimidazol-4-yl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105814
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2R)-2-(hydroxymethyl)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25105876
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide
CID 25106021
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126806
(2S)-1-[[(2S,4R)-1-[2-[cyclopropylsulfonyl(hydroxy)amino]-3-methylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 42602387
cyclobutyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 89126809
cyclohexyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24983999
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3-hydroxy-3-methyl-1-oxobutan-2-yl]carbamate
CID 59827784
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(acetamidocarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 25131257
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-(1-hydroxycyclopropanecarbonyl)-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
CID 25106046
(2S)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 24983996

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (CID 25105753) is (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2nc3ccccc3nc2-c2cccs2)CN1C(=O)[C@@H](O)C(C)(C)C)C(=O)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is JGCRGSAWIOEQDV-IXQOAPBOSA-N. The full InChI is InChI=1S/C35H37N5O7S2/c1-5-21-19-35(21,33(44)39-49(45,46)23-12-7-6-8-13-23)38-30(42)26-18-22(20-40(26)32(43)29(41)34(2,3)4)47-31-28(27-16-11-17-48-27)36-24-14-9-10-15-25(24)37-31/h5-17,21-22,26,29,41H,1,18-20H2,2-4H3,(H,38,42)(H,39,44)/t21-,22-,26+,29-,35-/m1/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 703.84 g/mol, XLogP of 3.68, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25105753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).