(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H34N4O3S2 — CID 142597124

IUPAC(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1=CN(C)C([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)S1
InChIInChI=1S/C26H34N4O3S2/c1-15(2)22(26-29(5)12-16(3)35-26)25(33)30-13-20(31)10-21(30)24(32)27-11-18-6-8-19(9-7-18)23-17(4)28-14-34-23/h6-9,12,14-15,20-22,26,31H,10-11,13H2,1-5H3,(H,27,32)/t20-,21+,22+,26?/m1/s1
InChIKeyLSJQLHKMTJBYAJ-NWSVULJOSA-N
MW514.72 g/mol
LogP3.83
Rot. Bonds7

About (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 142597124) has the molecular formula C26H34N4O3S2 and a molecular weight of 514.72 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID142597124
Molecular FormulaC26H34N4O3S2
Molecular Weight514.72 g/mol
Exact Mass514.21
IUPAC Name(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCC1=CN(C)C([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)S1
InChIInChI=1S/C26H34N4O3S2/c1-15(2)22(26-29(5)12-16(3)35-26)25(33)30-13-20(31)10-21(30)24(32)27-11-18-6-8-19(9-7-18)23-17(4)28-14-34-23/h6-9,12,14-15,20-22,26,31H,10-11,13H2,1-5H3,(H,27,32)/t20-,21+,22+,26?/m1/s1
InChIKeyLSJQLHKMTJBYAJ-NWSVULJOSA-N
XLogP3.83
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.72
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241
(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
(2S,4R)-1-[(2R)-2-amino-3,3,3-trifluoropropanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134582230
(2S,4R)-1-[2-[acetyl(methyl)amino]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529190
(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
(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)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1-[2-(2H-pyridin-1-yl)propanoyl]pyrrolidine-2-carboxamide
CID 146358533
1-(2-tert-butylhexanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170133217
(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
1-[2-cyclopropyl-2-(propan-2-ylamino)acetyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166564735
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 142597124) is (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is CC1=CN(C)C([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)C)S1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LSJQLHKMTJBYAJ-NWSVULJOSA-N. The full InChI is InChI=1S/C26H34N4O3S2/c1-15(2)22(26-29(5)12-16(3)35-26)25(33)30-13-20(31)10-21(30)24(32)27-11-18-6-8-19(9-7-18)23-17(4)28-14-34-23/h6-9,12,14-15,20-22,26,31H,10-11,13H2,1-5H3,(H,27,32)/t20-,21+,22+,26?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 514.72 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(3,5-dimethyl-2H-1,3-thiazol-2-yl)-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142597124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).