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

C22H30N4O3S — CID 155226930

IUPAC5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CC2(C(N)=O)CC(O)C(C(=O)[C@@H](N)C(C)(C)C)N2)cc1
InChIInChI=1S/C22H30N4O3S/c1-12-18(30-11-25-12)14-7-5-13(6-8-14)9-22(20(24)29)10-15(27)16(26-22)17(28)19(23)21(2,3)4/h5-8,11,15-16,19,26-27H,9-10,23H2,1-4H3,(H2,24,29)/t15?,16?,19-,22?/m1/s1
InChIKeyQOIRSGOOWFFPQB-RFQURXDMSA-N
MW430.57 g/mol
LogP1.55
Rot. Bonds6

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

5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 155226930) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID155226930
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESCc1ncsc1-c1ccc(CC2(C(N)=O)CC(O)C(C(=O)[C@@H](N)C(C)(C)C)N2)cc1
InChIInChI=1S/C22H30N4O3S/c1-12-18(30-11-25-12)14-7-5-13(6-8-14)9-22(20(24)29)10-15(27)16(26-22)17(28)19(23)21(2,3)4/h5-8,11,15-16,19,26-27H,9-10,23H2,1-4H3,(H2,24,29)/t15?,16?,19-,22?/m1/s1
InChIKeyQOIRSGOOWFFPQB-RFQURXDMSA-N
XLogP1.55
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155048065
1-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;ethane
CID 142390530
(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
(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
(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
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
2-amino-1-[(2S,4R)-4-hydroxy-2-[5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 146501957
2-hydroxy-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]-2-phenylacetamide
CID 172551346
cis-(1R,4S)-2-[(2S)-2-(ethylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]cyclopentane-1-carboxamide
CID 167264244
(2R)-2-amino-2-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethane-1,1-diol
CID 178069167
(2S)-2-amino-1-[(2S,4R)-4-hydroxy-2-[(3R)-3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]butanoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 157297672
2-amino-3,3,3-trifluoro-1-[(2S,4R)-4-hydroxy-2-[3-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]propanoyl]pyrrolidin-1-yl]propan-1-one
CID 157064546

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 155226930) is 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CC2(C(N)=O)CC(O)C(C(=O)[C@@H](N)C(C)(C)C)N2)cc1.
What is the InChIKey of 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is QOIRSGOOWFFPQB-RFQURXDMSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-12-18(30-11-25-12)14-7-5-13(6-8-14)9-22(20(24)29)10-15(27)16(26-22)17(28)19(23)21(2,3)4/h5-8,11,15-16,19,26-27H,9-10,23H2,1-4H3,(H2,24,29)/t15?,16?,19-,22?/m1/s1.
What are the key properties of 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155226930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).