(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

C24H32N4O5 — CID 155565130

IUPAC(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccccc1
InChIInChI=1S/C24H32N4O5/c1-14(2)22(20-10-15(3)27-33-20)24(32)28-13-17(29)11-19(28)23(31)26-18(12-21(30)25-4)16-8-6-5-7-9-16/h5-10,14,17-19,22,29H,11-13H2,1-4H3,(H,25,30)(H,26,31)/t17-,18+,19+,22-/m1/s1
InChIKeyYRJWYFLCJKATIJ-MDPIYQRISA-N
MW456.54 g/mol
LogP1.68
Rot. Bonds8

About (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 155565130) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
PubChem CID155565130
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccccc1
InChIInChI=1S/C24H32N4O5/c1-14(2)22(20-10-15(3)27-33-20)24(32)28-13-17(29)11-19(28)23(31)26-18(12-21(30)25-4)16-8-6-5-7-9-16/h5-10,14,17-19,22,29H,11-13H2,1-4H3,(H,25,30)(H,26,31)/t17-,18+,19+,22-/m1/s1
InChIKeyYRJWYFLCJKATIJ-MDPIYQRISA-N
XLogP1.68
TPSA124.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide (CID 155565130) is (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is CNC(=O)C[C@H](NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](c1cc(C)no1)C(C)C)c1ccccc1.
What is the InChIKey of (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YRJWYFLCJKATIJ-MDPIYQRISA-N. The full InChI is InChI=1S/C24H32N4O5/c1-14(2)22(20-10-15(3)27-33-20)24(32)28-13-17(29)11-19(28)23(31)26-18(12-21(30)25-4)16-8-6-5-7-9-16/h5-10,14,17-19,22,29H,11-13H2,1-4H3,(H,25,30)(H,26,31)/t17-,18+,19+,22-/m1/s1.
What are the key properties of (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-hydroxy-N-[(1S)-3-(methylamino)-3-oxo-1-phenylpropyl]-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 155565130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).