(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

C24H35N5O3 — CID 156557958

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)n[nH]c2C)cc1)C(C)(C)C
InChIInChI=1S/C24H35N5O3/c1-14-20(15(2)28-27-14)17-9-7-16(8-10-17)12-26-22(31)19-11-18(30)13-29(19)23(32)21(25-6)24(3,4)5/h7-10,18-19,21,25,30H,11-13H2,1-6H3,(H,26,31)(H,27,28)/t18-,19+,21-/m1/s1
InChIKeySZGBZFZORYGNQH-SVFBPWRDSA-N
MW441.58 g/mol
LogP1.91
Rot. Bonds6

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 156557958) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID156557958
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)n[nH]c2C)cc1)C(C)(C)C
InChIInChI=1S/C24H35N5O3/c1-14-20(15(2)28-27-14)17-9-7-16(8-10-17)12-26-22(31)19-11-18(30)13-29(19)23(32)21(25-6)24(3,4)5/h7-10,18-19,21,25,30H,11-13H2,1-6H3,(H,26,31)(H,27,28)/t18-,19+,21-/m1/s1
InChIKeySZGBZFZORYGNQH-SVFBPWRDSA-N
XLogP1.91
TPSA110.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
(2R,4S)-1-(2-acetamido-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166735255
N-[1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl iodide
CID 126619626
(2S,4S)-1-[(2S)-3,3-dimethyl-2-(propanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 163299611
(4R)-1-[(2S)-2-(2,2-dimethylpropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 165376609
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[2-hydroxy-4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 176767544
1-[2-[(2-aminoacetyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 170920572
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127261
(2S,4R)-1-[(2S)-2-(2-aminopropanoylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134579932
(2S,4R)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 167795529
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide (CID 156557958) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2c(C)n[nH]c2C)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is SZGBZFZORYGNQH-SVFBPWRDSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-14-20(15(2)28-27-14)17-9-7-16(8-10-17)12-26-22(31)19-11-18(30)13-29(19)23(32)21(25-6)24(3,4)5/h7-10,18-19,21,25,30H,11-13H2,1-6H3,(H,26,31)(H,27,28)/t18-,19+,21-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 441.58 g/mol, XLogP of 1.91, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 156557958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).