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

C24H29FN2O4 — CID 167188758

IUPAC(2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-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)C(O)CO)c2ccccc2)cc1
InChIInChI=1S/C24H29FN2O4/c1-15(2)16-8-10-18(11-9-16)22(17-6-4-3-5-7-17)26-23(30)20-12-19(25)13-27(20)24(31)21(29)14-28/h3-11,15,19-22,28-29H,12-14H2,1-2H3,(H,26,30)/t19-,20+,21?,22+/m1/s1
InChIKeyYGWYFIOUJFWCLG-PUZDIZQLSA-N
MW428.50 g/mol
LogP2.31
Rot. Bonds7

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

(2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 167188758) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID167188758
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-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)C(O)CO)c2ccccc2)cc1
InChIInChI=1S/C24H29FN2O4/c1-15(2)16-8-10-18(11-9-16)22(17-6-4-3-5-7-17)26-23(30)20-12-19(25)13-27(20)24(31)21(29)14-28/h3-11,15,19-22,28-29H,12-14H2,1-2H3,(H,26,30)/t19-,20+,21?,22+/m1/s1
InChIKeyYGWYFIOUJFWCLG-PUZDIZQLSA-N
XLogP2.31
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide (CID 167188758) is (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-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)C(O)CO)c2ccccc2)cc1.
What is the InChIKey of (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is YGWYFIOUJFWCLG-PUZDIZQLSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-15(2)16-8-10-18(11-9-16)22(17-6-4-3-5-7-17)26-23(30)20-12-19(25)13-27(20)24(31)21(29)14-28/h3-11,15,19-22,28-29H,12-14H2,1-2H3,(H,26,30)/t19-,20+,21?,22+/m1/s1.
What are the key properties of (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 428.50 g/mol, XLogP of 2.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,3-dihydroxypropanoyl)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 167188758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).