(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

C22H32F3N3O6S — CID 134283893

About (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134283893) has the molecular formula C22H32F3N3O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134283893
• Molecular Formula: C22H32F3N3O6S
• Molecular Weight: 523.57 g/mol
• Exact Mass: 523.20
• IUPAC Name: (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)N(C(=O)[C@H](C)N)C2)cc1
• InChI: InChI=1S/C22H32F3N3O6S/c1-12(2)18(19(29)22(23,24)25)27-20(30)17-9-16(10-28(17)21(31)13(3)26)35(32,33)11-14-5-7-15(34-4)8-6-14/h5-8,12-13,16-19,29H,9-11,26H2,1-4H3,(H,27,30)/t13-,16+,17-,18-,19-/m0/s1
• InChIKey: BWRQZRIRAJRIPB-QFHLCROWSA-N
• XLogP: 0.99
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.57
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide (CID 134283893) is (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is COc1ccc(CS(=O)(=O)[C@@H]2C[C@@H](C(=O)N[C@@H](C(C)C)[C@H](O)C(F)(F)F)N(C(=O)[C@H](C)N)C2)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is BWRQZRIRAJRIPB-QFHLCROWSA-N. The full InChI is InChI=1S/C22H32F3N3O6S/c1-12(2)18(19(29)22(23,24)25)27-20(30)17-9-16(10-28(17)21(31)13(3)26)35(32,33)11-14-5-7-15(34-4)8-6-14/h5-8,12-13,16-19,29H,9-11,26H2,1-4H3,(H,27,30)/t13-,16+,17-,18-,19-/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 523.57 g/mol, XLogP of 0.99, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-aminopropanoyl]-4-[(4-methoxyphenyl)methylsulfonyl]-N-[(2S,3S)-1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134283893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).