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

C34H37F3N4O6 — CID 53353580

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

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53353580) has the molecular formula C34H37F3N4O6 and a molecular weight of 654.69 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-phenylpropyl]amino]-3-phenylpropanoyl]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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53353580
• Molecular Formula: C34H37F3N4O6
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.27
• IUPAC Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• SMILES: N[C@@H](CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](Cc2ccccc2)N[C@@H](CCc2ccccc2)C(=O)O)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C34H37F3N4O6/c35-25-18-27(37)26(36)15-22(25)14-23(38)16-31(42)39-24-17-30(34(46)47)41(19-24)32(43)29(13-21-9-5-2-6-10-21)40-28(33(44)45)12-11-20-7-3-1-4-8-20/h1-10,15,18,23-24,28-30,40H,11-14,16-17,19,38H2,(H,39,42)(H,44,45)(H,46,47)/t23-,24+,28+,29+,30+/m1/s1
• InChIKey: HTJWOLUZAKKCJE-CJZDABNTSA-N
• XLogP: 2.82
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	2.82
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-phenylpropyl]amino]-3-phenylpropanoyl]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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid (CID 53353580) is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]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-phenylpropyl]amino]-3-phenylpropanoyl]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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is N[C@@H](CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H](Cc2ccccc2)N[C@@H](CCc2ccccc2)C(=O)O)C1)Cc1cc(F)c(F)cc1F.

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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is HTJWOLUZAKKCJE-CJZDABNTSA-N. The full InChI is InChI=1S/C34H37F3N4O6/c35-25-18-27(37)26(36)15-22(25)14-23(38)16-31(42)39-24-17-30(34(46)47)41(19-24)32(43)29(13-21-9-5-2-6-10-21)40-28(33(44)45)12-11-20-7-3-1-4-8-20/h1-10,15,18,23-24,28-30,40H,11-14,16-17,19,38H2,(H,39,42)(H,44,45)(H,46,47)/t23-,24+,28+,29+,30+/m1/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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid?

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 654.69 g/mol, XLogP of 2.82, 15 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-phenylpropyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53353580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).