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

C22H30N4O3 — CID 122429117

IUPAC(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3cnco3)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C22H30N4O3/c1-14-9-17(26(12-14)21(28)19(23)22(2,3)4)20(27)25-10-15-5-7-16(8-6-15)18-11-24-13-29-18/h5-8,11,13-14,17,19H,9-10,12,23H2,1-4H3,(H,25,27)/t14-,17+,19-/m1/s1
InChIKeyPUKFLNDRQULKQO-DKSSEZFCSA-N
MW398.51 g/mol
LogP2.57
Rot. Bonds5

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

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 122429117) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID122429117
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3cnco3)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1
InChIInChI=1S/C22H30N4O3/c1-14-9-17(26(12-14)21(28)19(23)22(2,3)4)20(27)25-10-15-5-7-16(8-6-15)18-11-24-13-29-18/h5-8,11,13-14,17,19H,9-10,12,23H2,1-4H3,(H,25,27)/t14-,17+,19-/m1/s1
InChIKeyPUKFLNDRQULKQO-DKSSEZFCSA-N
XLogP2.57
TPSA101.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423079
(2S,4R)-1-(2-amino-3,3-dimethylbutanoyl)-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122423081
[1-[4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] ethanimidate
CID 123550997
(2S,4R)-4-hydroxy-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122529065
benzyl (2S,4R)-4-hydroxy-2-[[4-(1,3-oxazol-5-yl)phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 146096092
(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
[(5S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-5-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-3-yl] acetate
CID 142609606
1-(2-amino-3,3-dimethylbutanoyl)-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142597208
(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)-1-(3,3-dimethylbutanoyl)-4-methyl-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145442735
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127261

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 122429117) is (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is C[C@@H]1C[C@@H](C(=O)NCc2ccc(-c3cnco3)cc2)N(C(=O)[C@@H](N)C(C)(C)C)C1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PUKFLNDRQULKQO-DKSSEZFCSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-14-9-17(26(12-14)21(28)19(23)22(2,3)4)20(27)25-10-15-5-7-16(8-6-15)18-11-24-13-29-18/h5-8,11,13-14,17,19H,9-10,12,23H2,1-4H3,(H,25,27)/t14-,17+,19-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methyl-N-[[4-(1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 122429117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).