(3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C31H34FN3O4S — CID 163604591

About (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 163604591) has the molecular formula C31H34FN3O4S and a molecular weight of 563.70 g/mol. Its IUPAC name is (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 163604591
• Molecular Formula: C31H34FN3O4S
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.23
• IUPAC Name: (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccsc1-c1ccc([C@H](C)NC(=O)C2[C@@H](F)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1
• InChI: InChI=1S/C31H34FN3O4S/c1-17(2)26(34-15-22-7-5-6-8-23(22)30(34)38)31(39)35-16-24(36)25(32)27(35)29(37)33-19(4)20-9-11-21(12-10-20)28-18(3)13-14-40-28/h5-14,17,19,24-27,36H,15-16H2,1-4H3,(H,33,37)/t19-,24-,25-,26-,27?/m0/s1
• InChIKey: JCENDDKSJRIQFO-BFEFDBHXSA-N
• XLogP: 4.49
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 163604591) is (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is Cc1ccsc1-c1ccc([C@H](C)NC(=O)C2[C@@H](F)[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1.

What is the InChIKey of (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is JCENDDKSJRIQFO-BFEFDBHXSA-N. The full InChI is InChI=1S/C31H34FN3O4S/c1-17(2)26(34-15-22-7-5-6-8-23(22)30(34)38)31(39)35-16-24(36)25(32)27(35)29(37)33-19(4)20-9-11-21(12-10-20)28-18(3)13-14-40-28/h5-14,17,19,24-27,36H,15-16H2,1-4H3,(H,33,37)/t19-,24-,25-,26-,27?/m0/s1.

What are the key properties of (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

(3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 563.70 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-3-fluoro-4-hydroxy-1-[(2S)-3-methyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]-N-[(1S)-1-[4-(3-methylthiophen-2-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 163604591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).