N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C22H34N6O5 — CID 169069041

IUPACN-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(C(N)=O)CC(CO)C1)n1cc(C2CC2)nn1
InChIInChI=1S/C22H34N6O5/c1-21(2,3)17(28-10-15(25-26-28)13-4-5-13)19(32)27-9-14(30)6-16(27)18(31)24-22(20(23)33)7-12(8-22)11-29/h10,12-14,16-17,29-30H,4-9,11H2,1-3H3,(H2,23,33)(H,24,31)/t12?,14?,16?,17-,22?/m1/s1
InChIKeyPXZDJMNGKDBYOC-YPELOOGSSA-N
MW462.55 g/mol
LogP-0.55
Rot. Bonds7

About N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169069041) has the molecular formula C22H34N6O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169069041
Molecular FormulaC22H34N6O5
Molecular Weight462.55 g/mol
Exact Mass462.26
IUPAC NameN-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(C(N)=O)CC(CO)C1)n1cc(C2CC2)nn1
InChIInChI=1S/C22H34N6O5/c1-21(2,3)17(28-10-15(25-26-28)13-4-5-13)19(32)27-9-14(30)6-16(27)18(31)24-22(20(23)33)7-12(8-22)11-29/h10,12-14,16-17,29-30H,4-9,11H2,1-3H3,(H2,23,33)(H,24,31)/t12?,14?,16?,17-,22?/m1/s1
InChIKeyPXZDJMNGKDBYOC-YPELOOGSSA-N
XLogP-0.55
TPSA163.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
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-[1-[(4-fluorophenyl)carbamoyl]cyclopropyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146151201
(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-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
(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-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466338
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679
(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
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
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[1-hydroxy-3-(trifluoromethyl)cyclohexyl]methyl]pyrrolidine-2-carboxamide
CID 146151089
(2S,4R)-N-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387074

Frequently Asked Questions

What is the IUPAC name of N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169069041) is N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1(C(N)=O)CC(CO)C1)n1cc(C2CC2)nn1.
What is the InChIKey of N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is PXZDJMNGKDBYOC-YPELOOGSSA-N. The full InChI is InChI=1S/C22H34N6O5/c1-21(2,3)17(28-10-15(25-26-28)13-4-5-13)19(32)27-9-14(30)6-16(27)18(31)24-22(20(23)33)7-12(8-22)11-29/h10,12-14,16-17,29-30H,4-9,11H2,1-3H3,(H2,23,33)(H,24,31)/t12?,14?,16?,17-,22?/m1/s1.
What are the key properties of N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 462.55 g/mol, XLogP of -0.55, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-carbamoyl-3-(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169069041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).