(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide

C33H37N5O6S2 — CID 25105956

IUPAC(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H37N5O6S2/c1-2-21-18-33(21,32(41)37-46(42,43)23-13-14-23)36-30(40)26-17-22(19-38(26)28(39)16-20-8-3-4-9-20)44-31-29(27-12-7-15-45-27)34-24-10-5-6-11-25(24)35-31/h2,5-7,10-12,15,20-23,26H,1,3-4,8-9,13-14,16-19H2,(H,36,40)(H,37,41)/t21-,22-,26+,33-/m1/s1
InChIKeyNPTUSGGMHLHKAJ-WAJKPDSESA-N
MW663.82 g/mol
LogP3.96
Rot. Bonds11

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

(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (PubChem CID 25105956) has the molecular formula C33H37N5O6S2 and a molecular weight of 663.82 g/mol. Its IUPAC name is (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide
PubChem CID25105956
Molecular FormulaC33H37N5O6S2
Molecular Weight663.82 g/mol
Exact Mass663.22
IUPAC Name(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C33H37N5O6S2/c1-2-21-18-33(21,32(41)37-46(42,43)23-13-14-23)36-30(40)26-17-22(19-38(26)28(39)16-20-8-3-4-9-20)44-31-29(27-12-7-15-45-27)34-24-10-5-6-11-25(24)35-31/h2,5-7,10-12,15,20-23,26H,1,3-4,8-9,13-14,16-19H2,(H,36,40)(H,37,41)/t21-,22-,26+,33-/m1/s1
InChIKeyNPTUSGGMHLHKAJ-WAJKPDSESA-N
XLogP3.96
TPSA147.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.82
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

(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,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
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
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
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,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)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-hydroxy-3,3-dimethylbutanoyl]-4-(6-thiophen-2-ylpteridin-7-yl)oxypyrrolidine-2-carboxamide
CID 25106021
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylpyrido[2,3-b]pyrazin-2-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24985976
(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
(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
tert-butyl (2S)-2-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-1-carbonyl]-2,3-dihydroindole-1-carboxylate;(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide;hydrochloride
CID 158525620

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide (CID 25105956) is (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)CC1CCCC1)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
The InChIKey is NPTUSGGMHLHKAJ-WAJKPDSESA-N. The full InChI is InChI=1S/C33H37N5O6S2/c1-2-21-18-33(21,32(41)37-46(42,43)23-13-14-23)36-30(40)26-17-22(19-38(26)28(39)16-20-8-3-4-9-20)44-31-29(27-12-7-15-45-27)34-24-10-5-6-11-25(24)35-31/h2,5-7,10-12,15,20-23,26H,1,3-4,8-9,13-14,16-19H2,(H,36,40)(H,37,41)/t21-,22-,26+,33-/m1/s1.
What are the key properties of (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide?
(2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide has a molecular weight of 663.82 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2-cyclopentylacetyl)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-4-(3-thiophen-2-ylquinoxalin-2-yl)oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 25105956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).