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

C22H31N3O3S — CID 155177556

IUPAC(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2)SCN1
InChIInChI=1S/C22H31N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,17-18,24,26H,9-13H2,1-4H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyWCMBEPPMPVWSSQ-QZTJIDSGSA-N
MW417.58 g/mol
LogP2.68
Rot. Bonds5

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

(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155177556) has the molecular formula C22H31N3O3S and a molecular weight of 417.58 g/mol. Its IUPAC name is (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155177556
Molecular FormulaC22H31N3O3S
Molecular Weight417.58 g/mol
Exact Mass417.21
IUPAC Name(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1=C(c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2)SCN1
InChIInChI=1S/C22H31N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,17-18,24,26H,9-13H2,1-4H3,(H,23,28)/t17-,18-/m1/s1
InChIKeyWCMBEPPMPVWSSQ-QZTJIDSGSA-N
XLogP2.68
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,4-dimethyl-2,3-dihydrothiophen-5-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167014307
(2S)-1-(3,3-dimethylbutanoyl)-N-[[4-(3,5-dimethyl-2H-thiopyran-6-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167014428
(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]propanoyl]-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 146358377
(2S)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145442735
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenoxy]pyrrolidine-2-carboxamide
CID 167191631
(2S,4R)-1-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171485004
(2R,4R)-1-acetyl-4-hydroxy-N-[[4-(2-methylbutan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 136581459
tert-butyl (2S,4S)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122539904
N-benzyl-3-(3,3-dimethylbutanoyl)-1,3-thiazolidine-4-carboxamide
CID 42749079
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
CID 155177900
4-hydroxy-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[[4-(1H-pyrazol-4-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 78131701
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155177556) is (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=C(c2ccc(CNC(=O)[C@H]3C[C@@H](O)CN3C(=O)CC(C)(C)C)cc2)SCN1.
What is the InChIKey of (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WCMBEPPMPVWSSQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H31N3O3S/c1-14-20(29-13-24-14)16-7-5-15(6-8-16)11-23-21(28)18-9-17(26)12-25(18)19(27)10-22(2,3)4/h5-8,17-18,24,26H,9-13H2,1-4H3,(H,23,28)/t17-,18-/m1/s1.
What are the key properties of (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 417.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155177556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).