ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

C28H33F4N3O6S — CID 11192835

About ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (PubChem CID 11192835) has the molecular formula C28H33F4N3O6S and a molecular weight of 615.65 g/mol. Its IUPAC name is ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
• PubChem CID: 11192835
• Molecular Formula: C28H33F4N3O6S
• Molecular Weight: 615.65 g/mol
• Exact Mass: 615.20
• IUPAC Name: ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
• SMILES: CCOC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1
• InChI: InChI=1S/C28H33F4N3O6S/c1-5-41-26(38)35-15-22(23(36)16-35)34-25(37)21(14-27(2,3)29)33-24(28(30,31)32)19-8-6-17(7-9-19)18-10-12-20(13-11-18)42(4,39)40/h6-13,21-22,24,33H,5,14-16H2,1-4H3,(H,34,37)/t21-,22?,24-/m0/s1
• InChIKey: NMHPAISAGPPKFS-WKJLPXBYSA-N
• XLogP: 3.98
• TPSA: 121.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.65
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The IUPAC name of ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (CID 11192835) is ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The canonical SMILES for ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is CCOC(=O)N1CC(=O)C(NC(=O)[C@H](CC(C)(C)F)N[C@@H](c2ccc(-c3ccc(S(C)(=O)=O)cc3)cc2)C(F)(F)F)C1.

What is the InChIKey of ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The InChIKey is NMHPAISAGPPKFS-WKJLPXBYSA-N. The full InChI is InChI=1S/C28H33F4N3O6S/c1-5-41-26(38)35-15-22(23(36)16-35)34-25(37)21(14-27(2,3)29)33-24(28(30,31)32)19-8-6-17(7-9-19)18-10-12-20(13-11-18)42(4,39)40/h6-13,21-22,24,33H,5,14-16H2,1-4H3,(H,34,37)/t21-,22?,24-/m0/s1.

What are the key properties of ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 615.65 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11192835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).