(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

C21H28N4O3S — CID 170033680

IUPAC(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(O)[C@@H](N)C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-12-19(29-11-24-12)15-4-2-13(3-5-15)9-23-20(27)17-8-16(26)10-25(17)21(28)18(22)14-6-7-14/h2-5,11,14,16-18,21,26,28H,6-10,22H2,1H3,(H,23,27)/t16-,17-,18+,21?/m1/s1
InChIKeyZRCJYVLJJYUXAE-BGRXAOQBSA-N
MW416.55 g/mol
LogP1.23
Rot. Bonds7

About (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

(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 (PubChem CID 170033680) has the molecular formula C21H28N4O3S and a molecular weight of 416.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170033680
Molecular FormulaC21H28N4O3S
Molecular Weight416.55 g/mol
Exact Mass416.19
IUPAC Name(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
SMILESCc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(O)[C@@H](N)C2CC2)cc1
InChIInChI=1S/C21H28N4O3S/c1-12-19(29-11-24-12)15-4-2-13(3-5-15)9-23-20(27)17-8-16(26)10-25(17)21(28)18(22)14-6-7-14/h2-5,11,14,16-18,21,26,28H,6-10,22H2,1H3,(H,23,27)/t16-,17-,18+,21?/m1/s1
InChIKeyZRCJYVLJJYUXAE-BGRXAOQBSA-N
XLogP1.23
TPSA111.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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)-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)-1-tert-butyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 141398988
(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
(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
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-[(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
1-formyl-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142596813
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
(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
4-hydroxy-1-(2-methylbutanoyl)-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 170171241

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ncsc1-c1ccc(CNC(=O)[C@H]2C[C@@H](O)CN2C(O)[C@@H](N)C2CC2)cc1.
What is the InChIKey of (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?
The InChIKey is ZRCJYVLJJYUXAE-BGRXAOQBSA-N. The full InChI is InChI=1S/C21H28N4O3S/c1-12-19(29-11-24-12)15-4-2-13(3-5-15)9-23-20(27)17-8-16(26)10-25(17)21(28)18(22)14-6-7-14/h2-5,11,14,16-18,21,26,28H,6-10,22H2,1H3,(H,23,27)/t16-,17-,18+,21?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.55 g/mol, XLogP of 1.23, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).