(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

C24H33F3N4O6 — CID 53353864

About (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53353864) has the molecular formula C24H33F3N4O6 and a molecular weight of 530.54 g/mol. Its IUPAC name is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53353864
• Molecular Formula: C24H33F3N4O6
• Molecular Weight: 530.54 g/mol
• Exact Mass: 530.24
• IUPAC Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CC(C)C[C@H](N[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O)C(=O)O
• InChI: InChI=1S/C24H33F3N4O6/c1-11(2)4-19(23(34)35)29-12(3)22(33)31-10-15(8-20(31)24(36)37)30-21(32)7-14(28)5-13-6-17(26)18(27)9-16(13)25/h6,9,11-12,14-15,19-20,29H,4-5,7-8,10,28H2,1-3H3,(H,30,32)(H,34,35)(H,36,37)/t12-,14+,15-,19-,20-/m0/s1
• InChIKey: GAZFAKYKCZUTFH-XYEYHCTDSA-N
• XLogP: 1.01
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.54
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 53353864) is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is CC(C)C[C@H](N[C@@H](C)C(=O)N1C[C@@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O)C(=O)O.

What is the InChIKey of (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is GAZFAKYKCZUTFH-XYEYHCTDSA-N. The full InChI is InChI=1S/C24H33F3N4O6/c1-11(2)4-19(23(34)35)29-12(3)22(33)31-10-15(8-20(31)24(36)37)30-21(32)7-14(28)5-13-6-17(26)18(27)9-16(13)25/h6,9,11-12,14-15,19-20,29H,4-5,7-8,10,28H2,1-3H3,(H,30,32)(H,34,35)(H,36,37)/t12-,14+,15-,19-,20-/m0/s1.

What are the key properties of (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 530.54 g/mol, XLogP of 1.01, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-methylbutyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53353864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).