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

C38H50N8O7S — CID 24950256

IUPACtert-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
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C38H50N8O7S/c1-10-26-22-38(26,34(49)43-54(51,52)44(8)9)40-32(47)28-21-27(23-45(28)33(48)31(36(2,3)4)39-35(50)53-37(5,6)7)46-41-29(24-17-13-11-14-18-24)30(42-46)25-19-15-12-16-20-25/h10-20,26-28,31H,1,21-23H2,2-9H3,(H,39,50)(H,40,47)(H,43,49)/t26-,27-,28+,31-,38+/m1/s1
InChIKeyPLQAVGBMEGBVDF-ZGXYLWROSA-N
MW762.93 g/mol
LogP3.68
Rot. Bonds11

About 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

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 (PubChem CID 24950256) has the molecular formula C38H50N8O7S and a molecular weight of 762.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID24950256
Molecular FormulaC38H50N8O7S
Molecular Weight762.93 g/mol
Exact Mass762.35
IUPAC Nametert-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
SMILESC=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
InChIInChI=1S/C38H50N8O7S/c1-10-26-22-38(26,34(49)43-54(51,52)44(8)9)40-32(47)28-21-27(23-45(28)33(48)31(36(2,3)4)39-35(50)53-37(5,6)7)46-41-29(24-17-13-11-14-18-24)30(42-46)25-19-15-12-16-20-25/h10-20,26-28,31H,1,21-23H2,2-9H3,(H,39,50)(H,40,47)(H,43,49)/t26-,27-,28+,31-,38+/m1/s1
InChIKeyPLQAVGBMEGBVDF-ZGXYLWROSA-N
XLogP3.68
TPSA184.93 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.93
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24809532
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(dimethylsulfamoylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(3-pyridin-4-ylisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58736847
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[4-(2,3-dihydro-1H-inden-2-yl)-6-oxo-5-phenylpyridazin-1-yl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950447
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(thiophen-2-ylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(6-oxo-4,5-diphenylpyridazin-1-yl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24950448
CID 59661294
CID 59661294
1-[[4-[5-(3-bromophenyl)tetrazol-2-yl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809567
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
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
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
1-[[1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(3-pyridin-3-ylphenyl)tetrazol-2-yl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 24809639
tert-butyl N-[(2S)-1-[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-3-(2-methoxy-6-phenylpyrimidin-4-yl)imidazolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 53236214

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C[C@@H]1C[C@@]1(NC(=O)[C@@H]1C[C@@H](n2nc(-c3ccccc3)c(-c3ccccc3)n2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.
What is the InChIKey of 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?
The InChIKey is PLQAVGBMEGBVDF-ZGXYLWROSA-N. The full InChI is InChI=1S/C38H50N8O7S/c1-10-26-22-38(26,34(49)43-54(51,52)44(8)9)40-32(47)28-21-27(23-45(28)33(48)31(36(2,3)4)39-35(50)53-37(5,6)7)46-41-29(24-17-13-11-14-18-24)30(42-46)25-19-15-12-16-20-25/h10-20,26-28,31H,1,21-23H2,2-9H3,(H,39,50)(H,40,47)(H,43,49)/t26-,27-,28+,31-,38+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 762.93 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24950256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).