(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid

C23H26FN5O5 — CID 59441092

IUPAC(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](Nc1ncccn1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O
InChIInChI=1S/C23H26FN5O5/c1-13(2)19(27-22-25-7-4-8-26-22)20(30)29-11-15(9-18(29)21(31)32)34-23(33)28-10-14-5-3-6-17(24)16(14)12-28/h3-8,13,15,18-19H,9-12H2,1-2H3,(H,31,32)(H,25,26,27)/t15-,18+,19+/m1/s1
InChIKeyONMYZSVDHJCJOO-MNEFBYGVSA-N
MW471.49 g/mol
LogP2.26
Rot. Bonds6

About (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 59441092) has the molecular formula C23H26FN5O5 and a molecular weight of 471.49 g/mol. Its IUPAC name is (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
PubChem CID59441092
Molecular FormulaC23H26FN5O5
Molecular Weight471.49 g/mol
Exact Mass471.19
IUPAC Name(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](Nc1ncccn1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O
InChIInChI=1S/C23H26FN5O5/c1-13(2)19(27-22-25-7-4-8-26-22)20(30)29-11-15(9-18(29)21(31)32)34-23(33)28-10-14-5-3-6-17(24)16(14)12-28/h3-8,13,15,18-19H,9-12H2,1-2H3,(H,31,32)(H,25,26,27)/t15-,18+,19+/m1/s1
InChIKeyONMYZSVDHJCJOO-MNEFBYGVSA-N
XLogP2.26
TPSA124.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid (CID 59441092) is (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid is CC(C)[C@H](Nc1ncccn1)C(=O)N1C[C@H](OC(=O)N2Cc3cccc(F)c3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ONMYZSVDHJCJOO-MNEFBYGVSA-N. The full InChI is InChI=1S/C23H26FN5O5/c1-13(2)19(27-22-25-7-4-8-26-22)20(30)29-11-15(9-18(29)21(31)32)34-23(33)28-10-14-5-3-6-17(24)16(14)12-28/h3-8,13,15,18-19H,9-12H2,1-2H3,(H,31,32)(H,25,26,27)/t15-,18+,19+/m1/s1.
What are the key properties of (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-1-[(2S)-3-methyl-2-(pyrimidin-2-ylamino)butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59441092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).