tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

C24H38N6O5 — CID 146151879

IUPACtert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C23CC(CN2C(=O)OC(C)(C)C)C3)nn1)C(C)(C)C
InChIInChI=1S/C24H38N6O5/c1-22(2,3)18(20(33)28-12-15(31)8-16(28)19(32)25-7)30-13-17(26-27-30)24-9-14(10-24)11-29(24)21(34)35-23(4,5)6/h13-16,18,31H,8-12H2,1-7H3,(H,25,32)/t14?,15-,16+,18-,24?/m1/s1
InChIKeyCBZWBMUCBNRRSR-WDTDHDJPSA-N
MW490.61 g/mol
LogP1.43
Rot. Bonds4

About tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate

tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 146151879) has the molecular formula C24H38N6O5 and a molecular weight of 490.61 g/mol. Its IUPAC name is tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID146151879
Molecular FormulaC24H38N6O5
Molecular Weight490.61 g/mol
Exact Mass490.29
IUPAC Nametert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C23CC(CN2C(=O)OC(C)(C)C)C3)nn1)C(C)(C)C
InChIInChI=1S/C24H38N6O5/c1-22(2,3)18(20(33)28-12-15(31)8-16(28)19(32)25-7)30-13-17(26-27-30)24-9-14(10-24)11-29(24)21(34)35-23(4,5)6/h13-16,18,31H,8-12H2,1-7H3,(H,25,32)/t14?,15-,16+,18-,24?/m1/s1
InChIKeyCBZWBMUCBNRRSR-WDTDHDJPSA-N
XLogP1.43
TPSA129.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[(2S)-3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466326
(2R)-1-[3,3-dimethyl-2-[4-(1-phenylcyclopropyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466327
4-hydroxy-1-[(2S)-2-[4-(4-hydroxyoxan-4-yl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466563
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151813
(2R)-1-[3,3-dimethyl-2-(4-prop-1-en-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465884
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
4-hydroxy-1-[(2S)-2-[4-[(1-hydroxycyclohexyl)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466828
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-(4-methoxybenzoyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151782
4-hydroxy-1-[(2S)-2-[4-(4-methoxybenzoyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466521
methyl 4-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]cyclohexane-1-carboxylate
CID 169068898
(2R)-1-[3,3-dimethyl-2-[4-(2-phenoxyethyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466702
(2S,4R)-4-hydroxy-1-[(2S)-2-[4-[(4-methoxyanilino)methyl]triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 146151754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 146151879) is tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C23CC(CN2C(=O)OC(C)(C)C)C3)nn1)C(C)(C)C.
What is the InChIKey of tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is CBZWBMUCBNRRSR-WDTDHDJPSA-N. The full InChI is InChI=1S/C24H38N6O5/c1-22(2,3)18(20(33)28-12-15(31)8-16(28)19(32)25-7)30-13-17(26-27-30)24-9-14(10-24)11-29(24)21(34)35-23(4,5)6/h13-16,18,31H,8-12H2,1-7H3,(H,25,32)/t14?,15-,16+,18-,24?/m1/s1.
What are the key properties of tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate?
tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[1-[(2S)-1-[(2S,4R)-4-hydroxy-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]triazol-4-yl]-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 146151879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).