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

C22H31ClN4O3S — CID 171702928

IUPAC(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc(CN2C[C@H](O)C[C@@H]2C(=O)NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C22H30N4O3S.ClH/c1-13-18(30-12-24-13)15-7-5-14(6-8-15)10-26-11-16(27)9-17(26)20(28)25-21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,25,28,29);1H/t16-,17-,19-;/m1./s1
InChIKeyXGDBSAQJYFXRFA-KXPMFKKKSA-N
MW467.04 g/mol
LogP2.49
Rot. Bonds5

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

(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 171702928) has the molecular formula C22H31ClN4O3S and a molecular weight of 467.04 g/mol. Its IUPAC name is (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID171702928
Molecular FormulaC22H31ClN4O3S
Molecular Weight467.04 g/mol
Exact Mass466.18
IUPAC Name(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCc1ncsc1-c1ccc(CN2C[C@H](O)C[C@@H]2C(=O)NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl
InChIInChI=1S/C22H30N4O3S.ClH/c1-13-18(30-12-24-13)15-7-5-14(6-8-15)10-26-11-16(27)9-17(26)20(28)25-21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,25,28,29);1H/t16-,17-,19-;/m1./s1
InChIKeyXGDBSAQJYFXRFA-KXPMFKKKSA-N
XLogP2.49
TPSA108.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.04
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(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
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
2-amino-1-[4-hydroxy-2-[1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]ethenyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 165027112
(4R)-1-[(2S)-2-amino-1-hydroxy-3,3-dimethylbutyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166786722
(2S,4R)-1-[(2R)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 166643480
(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-[(3S)-3-amino-4,4-dimethylpentanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 171485004
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 135157209
[(2S)-4-[(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 139461983
(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

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride (CID 171702928) is (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is Cc1ncsc1-c1ccc(CN2C[C@H](O)C[C@@H]2C(=O)NC(=O)[C@@H](N)C(C)(C)C)cc1.Cl.
What is the InChIKey of (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is XGDBSAQJYFXRFA-KXPMFKKKSA-N. The full InChI is InChI=1S/C22H30N4O3S.ClH/c1-13-18(30-12-24-13)15-7-5-14(6-8-15)10-26-11-16(27)9-17(26)20(28)25-21(29)19(23)22(2,3)4;/h5-8,12,16-17,19,27H,9-11,23H2,1-4H3,(H,25,28,29);1H/t16-,17-,19-;/m1./s1.
What are the key properties of (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride?
(2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 467.04 g/mol, XLogP of 2.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-1-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 171702928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).