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

C26H30F4N4O5S — CID 11319255

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

3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide (PubChem CID 11319255) has the molecular formula C26H30F4N4O5S and a molecular weight of 586.61 g/mol. Its IUPAC name is 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide
• PubChem CID: 11319255
• Molecular Formula: C26H30F4N4O5S
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.19
• IUPAC Name: 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide
• SMILES: CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(N)=O)CC1=O
• InChI: InChI=1S/C26H30F4N4O5S/c1-25(2,27)12-19(23(36)33-20-13-34(24(31)37)14-21(20)35)32-22(26(28,29)30)17-6-4-15(5-7-17)16-8-10-18(11-9-16)40(3,38)39/h4-11,19-20,22,32H,12-14H2,1-3H3,(H2,31,37)(H,33,36)/t19-,20?,22-/m0/s1
• InChIKey: BICGHGZQCPOZEX-DJJOMLBWSA-N
• XLogP: 2.91
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide (CID 11319255) is 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide.

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

The canonical SMILES for 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide is CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1CN(C(N)=O)CC1=O.

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

The InChIKey is BICGHGZQCPOZEX-DJJOMLBWSA-N. The full InChI is InChI=1S/C26H30F4N4O5S/c1-25(2,27)12-19(23(36)33-20-13-34(24(31)37)14-21(20)35)32-22(26(28,29)30)17-6-4-15(5-7-17)16-8-10-18(11-9-16)40(3,38)39/h4-11,19-20,22,32H,12-14H2,1-3H3,(H2,31,37)(H,33,36)/t19-,20?,22-/m0/s1.

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

3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide has a molecular weight of 586.61 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoyl]amino]-4-oxopyrrolidine-1-carboxamide is sourced from PubChem (CID 11319255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).