(2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid

C31H40F3N5O6 — CID 53353871

About (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 53353871) has the molecular formula C31H40F3N5O6 and a molecular weight of 635.68 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid
• PubChem CID: 53353871
• Molecular Formula: C31H40F3N5O6
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.29
• IUPAC Name: (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid
• SMILES: NCCCC[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/C31H40F3N5O6/c32-22-16-24(34)23(33)13-19(22)12-20(36)14-28(40)37-21-15-27(31(44)45)39(17-21)29(41)25(8-4-5-11-35)38-26(30(42)43)10-9-18-6-2-1-3-7-18/h1-3,6-7,13,16,20-21,25-27,38H,4-5,8-12,14-15,17,35-36H2,(H,37,40)(H,42,43)(H,44,45)/t20-,21+,25+,26+,27+/m1/s1
• InChIKey: YYSCEUHROJAHSR-PYVLESRRSA-N
• XLogP: 1.71
• TPSA: 188.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid (CID 53353871) is (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid is NCCCC[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,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid?

The InChIKey is YYSCEUHROJAHSR-PYVLESRRSA-N. The full InChI is InChI=1S/C31H40F3N5O6/c32-22-16-24(34)23(33)13-19(22)12-20(36)14-28(40)37-21-15-27(31(44)45)39(17-21)29(41)25(8-4-5-11-35)38-26(30(42)43)10-9-18-6-2-1-3-7-18/h1-3,6-7,13,16,20-21,25-27,38H,4-5,8-12,14-15,17,35-36H2,(H,37,40)(H,42,43)(H,44,45)/t20-,21+,25+,26+,27+/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid?

(2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 635.68 g/mol, XLogP of 1.71, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-6-amino-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]hexanoyl]-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53353871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).