(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

C22H32N4O3S — CID 166786722

IUPAC(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
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C22H32N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,21,27,29H,9-11,23H2,1-4H3,(H,24,28)/t16-,17?,19-,21?/m1/s1
InChIKeyGLNYAOYANVKYST-VRWNLEDGSA-N
MW432.59 g/mol
LogP1.86
Rot. Bonds6

About (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

(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 (PubChem CID 166786722) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID166786722
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(O)[C@@H](N)C(C)(C)C)cc1
InChIInChI=1S/C22H32N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,21,27,29H,9-11,23H2,1-4H3,(H,24,28)/t16-,17?,19-,21?/m1/s1
InChIKeyGLNYAOYANVKYST-VRWNLEDGSA-N
XLogP1.86
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-1-[(2S)-2-amino-2-cyclopropyl-1-hydroxyethyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170033680
(2S,4R)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(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
9-[[(2S)-1-hydroxy-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethylbutan-2-yl]amino]-9-oxononanoic acid
CID 170205884
(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
(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)-4-hydroxy-1-[(2R)-1-hydroxy-2-(3-methyl-1,2-oxazol-5-yl)butyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 134579464
(2S,4R)-4-hydroxy-1-[hydroxy-(3-hydroxy-2-methylphenyl)methyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 155026984
(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,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-formyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142596813

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CNC(=O)C2C[C@@H](O)CN2C(O)[C@@H](N)C(C)(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is GLNYAOYANVKYST-VRWNLEDGSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-13-18(30-12-25-13)15-7-5-14(6-8-15)10-24-20(28)17-9-16(27)11-26(17)21(29)19(23)22(2,3)4/h5-8,12,16-17,19,21,27,29H,9-11,23H2,1-4H3,(H,24,28)/t16-,17?,19-,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.59 g/mol, XLogP of 1.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 166786722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).