(2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide

C29H33F3N4O4 — CID 71489846

About (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 71489846) has the molecular formula C29H33F3N4O4 and a molecular weight of 558.60 g/mol. Its IUPAC name is (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
• PubChem CID: 71489846
• Molecular Formula: C29H33F3N4O4
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.25
• IUPAC Name: (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
• SMILES: CC(C)=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
• InChI: InChI=1S/C29H33F3N4O4/c1-19(2)15-16-22(27(39)36-17-9-14-24(36)26(38)33-21-12-7-4-8-13-21)34-25(37)23(35-28(40)29(30,31)32)18-20-10-5-3-6-11-20/h3-8,10-13,15,22-24H,9,14,16-18H2,1-2H3,(H,33,38)(H,34,37)(H,35,40)/t22-,23+,24+/m1/s1
• InChIKey: MTDLZBJMMOVLEE-SGNDLWITSA-N
• XLogP: 3.75
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide (CID 71489846) is (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide is CC(C)=CC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1.

What is the InChIKey of (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

The InChIKey is MTDLZBJMMOVLEE-SGNDLWITSA-N. The full InChI is InChI=1S/C29H33F3N4O4/c1-19(2)15-16-22(27(39)36-17-9-14-24(36)26(38)33-21-12-7-4-8-13-21)34-25(37)23(35-28(40)29(30,31)32)18-20-10-5-3-6-11-20/h3-8,10-13,15,22-24H,9,14,16-18H2,1-2H3,(H,33,38)(H,34,37)(H,35,40)/t22-,23+,24+/m1/s1.

What are the key properties of (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

(2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 558.60 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-5-methyl-2-[[(2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hex-4-enoyl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71489846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).