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

C22H35N5O5 — CID 169068898

IUPACmethyl 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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCC(C(=O)OC)CC2)nn1)C(C)(C)C
InChIInChI=1S/C22H35N5O5/c1-22(2,3)18(20(30)26-11-15(28)10-17(26)19(29)23-4)27-12-16(24-25-27)13-6-8-14(9-7-13)21(31)32-5/h12-15,17-18,28H,6-11H2,1-5H3,(H,23,29)/t13?,14?,15-,17+,18-/m1/s1
InChIKeyAYNXUCCTKOGFRC-IBQAVYJKSA-N
MW449.55 g/mol
LogP1.02
Rot. Bonds5

About 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

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 (PubChem CID 169068898) has the molecular formula C22H35N5O5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID169068898
Molecular FormulaC22H35N5O5
Molecular Weight449.55 g/mol
Exact Mass449.26
IUPAC Namemethyl 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
SMILESCNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCC(C(=O)OC)CC2)nn1)C(C)(C)C
InChIInChI=1S/C22H35N5O5/c1-22(2,3)18(20(30)26-11-15(28)10-17(26)19(29)23-4)27-12-16(24-25-27)13-6-8-14(9-7-13)21(31)32-5/h12-15,17-18,28H,6-11H2,1-5H3,(H,23,29)/t13?,14?,15-,17+,18-/m1/s1
InChIKeyAYNXUCCTKOGFRC-IBQAVYJKSA-N
XLogP1.02
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-dimethyl-1-pyrimidin-2-ylpropyl)-4-hydroxypyrrolidine-2-carboxamide
CID 146150974
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[4-(difluoromethoxy)cyclohexyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466764
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 175466060
(2R,4S)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386973
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-hydroxy-3-(triazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 175941673
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
N-[(1R,5R,6R)-3-carbamoyl-6-bicyclo[3.2.0]heptanyl]-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169068879

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](n1cc(C2CCC(C(=O)OC)CC2)nn1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is AYNXUCCTKOGFRC-IBQAVYJKSA-N. The full InChI is InChI=1S/C22H35N5O5/c1-22(2,3)18(20(30)26-11-15(28)10-17(26)19(29)23-4)27-12-16(24-25-27)13-6-8-14(9-7-13)21(31)32-5/h12-15,17-18,28H,6-11H2,1-5H3,(H,23,29)/t13?,14?,15-,17+,18-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 449.55 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169068898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).