(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C24H33N3O3S — CID 157298407

IUPAC(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C24H33N3O3S/c1-6-19(24(3,4)5)23(30)27-13-18(28)11-20(27)22(29)25-12-16-7-9-17(10-8-16)21-15(2)26-14-31-21/h7-10,14,18-20,28H,6,11-13H2,1-5H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyNRLPSEWPQUUDRN-ZCNNSNEGSA-N
MW443.61 g/mol
LogP3.77
Rot. Bonds6

About (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 157298407) has the molecular formula C24H33N3O3S and a molecular weight of 443.61 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID157298407
Molecular FormulaC24H33N3O3S
Molecular Weight443.61 g/mol
Exact Mass443.22
IUPAC Name(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C24H33N3O3S/c1-6-19(24(3,4)5)23(30)27-13-18(28)11-20(27)22(29)25-12-16-7-9-17(10-8-16)21-15(2)26-14-31-21/h7-10,14,18-20,28H,6,11-13H2,1-5H3,(H,25,29)/t18-,19+,20-/m0/s1
InChIKeyNRLPSEWPQUUDRN-ZCNNSNEGSA-N
XLogP3.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(2R,4S)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 135157029
(2S,4R)-1-[(2S)-3,3-dimethyl-2-propan-2-ylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146201796
(4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166068517
tert-butyl (3S)-3-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 158840802
(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
(8S)-8-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-9,9-dimethyl-6-oxodecanoic acid
CID 163791696
(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
(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
(14S)-14-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carbonyl]-15,15-dimethyl-12-oxohexadecanoic acid
CID 158381063

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 157298407) is (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC[C@H](C(=O)N1C[C@@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is NRLPSEWPQUUDRN-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H33N3O3S/c1-6-19(24(3,4)5)23(30)27-13-18(28)11-20(27)22(29)25-12-16-7-9-17(10-8-16)21-15(2)26-14-31-21/h7-10,14,18-20,28H,6,11-13H2,1-5H3,(H,25,29)/t18-,19+,20-/m0/s1.
What are the key properties of (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 443.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2S)-2-ethyl-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 157298407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).