(2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide

C25H33F3N4O4 — CID 71489847

About (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide

(2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide (PubChem CID 71489847) has the molecular formula C25H33F3N4O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
• PubChem CID: 71489847
• Molecular Formula: C25H33F3N4O4
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.25
• IUPAC Name: (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide
• SMILES: C=C(C)C[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)C(F)(F)F)C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1
• InChI: InChI=1S/C25H33F3N4O4/c1-15(2)13-18(31-24(36)25(26,27)28)21(33)30-19(14-16(3)4)23(35)32-12-8-11-20(32)22(34)29-17-9-6-5-7-10-17/h5-7,9-10,15,18-20H,3,8,11-14H2,1-2,4H3,(H,29,34)(H,30,33)(H,31,36)/t18-,19+,20-/m0/s1
• InChIKey: UZPYQSTWKURPHP-ZCNNSNEGSA-N
• XLogP: 3.16
• TPSA: 107.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.16
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)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide (CID 71489847) is (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

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

What is the InChIKey of (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

The InChIKey is UZPYQSTWKURPHP-ZCNNSNEGSA-N. The full InChI is InChI=1S/C25H33F3N4O4/c1-15(2)13-18(31-24(36)25(26,27)28)21(33)30-19(14-16(3)4)23(35)32-12-8-11-20(32)22(34)29-17-9-6-5-7-10-17/h5-7,9-10,15,18-20H,3,8,11-14H2,1-2,4H3,(H,29,34)(H,30,33)(H,31,36)/t18-,19+,20-/m0/s1.

What are the key properties of (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide?

(2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide has a molecular weight of 510.56 g/mol, XLogP of 3.16, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pent-4-enoyl]-N-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 71489847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).