(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

C26H29FN4O3 — CID 165140044

IUPAC(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNc2ncco2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O3/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)30-25(33)22-14-21(27)16-31(22)23(32)15-29-26-28-12-13-34-26/h3-13,17,21-22,24H,14-16H2,1-2H3,(H,28,29)(H,30,33)/t21-,22+,24+/m1/s1
InChIKeyZKMZAJJJIREMBV-GPXNEJASSA-N
MW464.54 g/mol
LogP4.05
Rot. Bonds8

About (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165140044) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID165140044
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNc2ncco2)c2ccccc2)cc1
InChIInChI=1S/C26H29FN4O3/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)30-25(33)22-14-21(27)16-31(22)23(32)15-29-26-28-12-13-34-26/h3-13,17,21-22,24H,14-16H2,1-2H3,(H,28,29)(H,30,33)/t21-,22+,24+/m1/s1
InChIKeyZKMZAJJJIREMBV-GPXNEJASSA-N
XLogP4.05
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 165140044) is (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)CNc2ncco2)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is ZKMZAJJJIREMBV-GPXNEJASSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-17(2)18-8-10-20(11-9-18)24(19-6-4-3-5-7-19)30-25(33)22-14-21(27)16-31(22)23(32)15-29-26-28-12-13-34-26/h3-13,17,21-22,24H,14-16H2,1-2H3,(H,28,29)(H,30,33)/t21-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-[2-(1,3-oxazol-2-ylamino)acetyl]-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165140044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).