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

C28H33F3N4O6 — CID 53353771

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

(2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53353771) has the molecular formula C28H33F3N4O6 and a molecular weight of 578.59 g/mol. Its IUPAC name is (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53353771
• Molecular Formula: C28H33F3N4O6
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.24
• IUPAC Name: (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O
• InChI: InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19+,23-,24-/m0/s1
• InChIKey: OABPNHDJHMUHTK-HDZPXKEXSA-N
• XLogP: 1.60
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.59
LogP ≤ 5	1.60
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,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 53353771) is (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@H](NC(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O.

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

The InChIKey is OABPNHDJHMUHTK-HDZPXKEXSA-N. The full InChI is InChI=1S/C28H33F3N4O6/c1-15(33-23(27(38)39)8-7-16-5-3-2-4-6-16)26(37)35-14-19(12-24(35)28(40)41)34-25(36)11-18(32)9-17-10-21(30)22(31)13-20(17)29/h2-6,10,13,15,18-19,23-24,33H,7-9,11-12,14,32H2,1H3,(H,34,36)(H,38,39)(H,40,41)/t15-,18+,19+,23-,24-/m0/s1.

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

(2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 578.59 g/mol, XLogP of 1.60, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53353771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).