benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

C26H29BrF3N3O4 — CID 11227044

About benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate

benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (PubChem CID 11227044) has the molecular formula C26H29BrF3N3O4 and a molecular weight of 584.43 g/mol. Its IUPAC name is benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
• PubChem CID: 11227044
• Molecular Formula: C26H29BrF3N3O4
• Molecular Weight: 584.43 g/mol
• Exact Mass: 583.13
• IUPAC Name: benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate
• SMILES: CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1=O
• InChI: InChI=1S/C26H29BrF3N3O4/c1-16(2)12-20(31-23(26(28,29)30)18-8-10-19(27)11-9-18)24(35)32-21-13-33(14-22(21)34)25(36)37-15-17-6-4-3-5-7-17/h3-11,16,20-21,23,31H,12-15H2,1-2H3,(H,32,35)/t20-,21?,23-/m0/s1
• InChIKey: IMBQLBLFOSRDTI-PDATXNNJSA-N
• XLogP: 4.76
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The IUPAC name of benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate (CID 11227044) is benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1CN(C(=O)OCc2ccccc2)CC1=O.

What is the InChIKey of benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

The InChIKey is IMBQLBLFOSRDTI-PDATXNNJSA-N. The full InChI is InChI=1S/C26H29BrF3N3O4/c1-16(2)12-20(31-23(26(28,29)30)18-8-10-19(27)11-9-18)24(35)32-21-13-33(14-22(21)34)25(36)37-15-17-6-4-3-5-7-17/h3-11,16,20-21,23,31H,12-15H2,1-2H3,(H,32,35)/t20-,21?,23-/m0/s1.

What are the key properties of benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate?

benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate has a molecular weight of 584.43 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-methylpentanoyl]amino]-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 11227044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).