1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide

C26H40N8O3 — CID 175465989

IUPAC1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide
SMILESCn1cnc(C(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)N2CCCC2)c1
InChIInChI=1S/C26H40N8O3/c1-26(2,3)23(34-15-19(29-30-34)17-7-8-17)25(37)33-13-18(35)11-21(33)24(36)27-12-22(32-9-5-6-10-32)20-14-31(4)16-28-20/h14-18,21-23,35H,5-13H2,1-4H3,(H,27,36)/t18?,21?,22?,23-/m1/s1
InChIKeyLRJOKJPAEMFDAY-IWIZJVIGSA-N
MW512.66 g/mol
LogP1.39
Rot. Bonds8

About 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide

1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide (PubChem CID 175465989) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide
PubChem CID175465989
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide
SMILESCn1cnc(C(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)N2CCCC2)c1
InChIInChI=1S/C26H40N8O3/c1-26(2,3)23(34-15-19(29-30-34)17-7-8-17)25(37)33-13-18(35)11-21(33)24(36)27-12-22(32-9-5-6-10-32)20-14-31(4)16-28-20/h14-18,21-23,35H,5-13H2,1-4H3,(H,27,36)/t18?,21?,22?,23-/m1/s1
InChIKeyLRJOKJPAEMFDAY-IWIZJVIGSA-N
XLogP1.39
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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]-4-hydroxy-N-[2-(3-oxomorpholin-4-yl)ethyl]pyrrolidine-2-carboxamide
CID 146150863
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 146150829
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-[2-(4-cyclopropylpyrimidin-2-yl)ethyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069028
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]-4-hydroxy-N-[[(1R,2R,4S)-2-hydroxy-4-(4-methyl-1,2,4-triazol-3-yl)cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 146151522
(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
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 175466625
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(3-pyrimidin-2-yloxypropyl)pyrrolidine-2-carboxamide
CID 175466596
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466137
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide
CID 175466612

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide (CID 175465989) is 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide is Cn1cnc(C(CNC(=O)C2CC(O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)N2CCCC2)c1.
What is the InChIKey of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide?
The InChIKey is LRJOKJPAEMFDAY-IWIZJVIGSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-26(2,3)23(34-15-19(29-30-34)17-7-8-17)25(37)33-13-18(35)11-21(33)24(36)27-12-22(32-9-5-6-10-32)20-14-31(4)16-28-20/h14-18,21-23,35H,5-13H2,1-4H3,(H,27,36)/t18?,21?,22?,23-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide?
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(1-methylimidazol-4-yl)-2-pyrrolidin-1-ylethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175465989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).