tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C24H38N4O8S — CID 129082557

IUPACtert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](C=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C24H38N4O8S/c1-9-15-11-24(15,20(32)27-37(8,34)35)26-18(30)16-10-14(13-29)12-28(16)19(31)17(22(2,3)4)25-21(33)36-23(5,6)7/h9,13-17H,1,10-12H2,2-8H3,(H,25,33)(H,26,30)(H,27,32)/t14-,15?,16+,17-,24?/m1/s1
InChIKeyHWFSHNLYYCMHIH-DSKKIOTRSA-N
MW542.66 g/mol
LogP0.48
Rot. Bonds8

About tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 129082557) has the molecular formula C24H38N4O8S and a molecular weight of 542.66 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID129082557
Molecular FormulaC24H38N4O8S
Molecular Weight542.66 g/mol
Exact Mass542.24
IUPAC Nametert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC=CC1CC1(NC(=O)[C@@H]1C[C@@H](C=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(C)(=O)=O
InChIInChI=1S/C24H38N4O8S/c1-9-15-11-24(15,20(32)27-37(8,34)35)26-18(30)16-10-14(13-29)12-28(16)19(31)17(22(2,3)4)25-21(33)36-23(5,6)7/h9,13-17H,1,10-12H2,2-8H3,(H,25,33)(H,26,30)(H,27,32)/t14-,15?,16+,17-,24?/m1/s1
InChIKeyHWFSHNLYYCMHIH-DSKKIOTRSA-N
XLogP0.48
TPSA168.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
trans-(1R,2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-methylpyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70229204
tert-butyl N-[1-[4-(carbamothioylamino)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595584
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] (2,5-dioxopyrrolidin-1-yl) carbonate
CID 58632069
[(3R,5S)-5-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] morpholine-4-carboxylate;morpholine-4-carbonyl chloride
CID 157336731
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S,2S)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4,5-diphenyltriazol-2-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950256
[5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-(2-bromophenyl)carbamate
CID 23571518
tert-butyl N-[1-[2-[[2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-3-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123521416
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,3-dichlorophenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23571525
1-[[4-(benzotriazol-2-yl)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 11410296
[(3R,5S)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57325394
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-phenylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 10395296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 129082557) is tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C=CC1CC1(NC(=O)[C@@H]1C[C@@H](C=O)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(C)(=O)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HWFSHNLYYCMHIH-DSKKIOTRSA-N. The full InChI is InChI=1S/C24H38N4O8S/c1-9-15-11-24(15,20(32)27-37(8,34)35)26-18(30)16-10-14(13-29)12-28(16)19(31)17(22(2,3)4)25-21(33)36-23(5,6)7/h9,13-17H,1,10-12H2,2-8H3,(H,25,33)(H,26,30)(H,27,32)/t14-,15?,16+,17-,24?/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 542.66 g/mol, XLogP of 0.48, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2S,4R)-2-[[2-ethenyl-1-(methylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129082557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).