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

C30H35F3N4O6 — CID 53354582

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

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 53354582) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53354582
• Molecular Formula: C30H35F3N4O6
• Molecular Weight: 604.63 g/mol
• Exact Mass: 604.25
• IUPAC Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: N[C@@H](CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H]2CCCN2[C@@H](CCc2ccccc2)C(=O)O)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C30H35F3N4O6/c31-21-15-23(33)22(32)12-18(21)11-19(34)13-27(38)35-20-14-26(30(42)43)37(16-20)28(39)24-7-4-10-36(24)25(29(40)41)9-8-17-5-2-1-3-6-17/h1-3,5-6,12,15,19-20,24-26H,4,7-11,13-14,16,34H2,(H,35,38)(H,40,41)(H,42,43)/t19-,20+,24-,25+,26+/m1/s1
• InChIKey: WITCUMXDLVRBHP-CQRHOMQTSA-N
• XLogP: 2.08
• TPSA: 153.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
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-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 53354582) is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is N[C@@H](CC(=O)N[C@H]1C[C@@H](C(=O)O)N(C(=O)[C@H]2CCCN2[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-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is WITCUMXDLVRBHP-CQRHOMQTSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c31-21-15-23(33)22(32)12-18(21)11-19(34)13-27(38)35-20-14-26(30(42)43)37(16-20)28(39)24-7-4-10-36(24)25(29(40)41)9-8-17-5-2-1-3-6-17/h1-3,5-6,12,15,19-20,24-26H,4,7-11,13-14,16,34H2,(H,35,38)(H,40,41)(H,42,43)/t19-,20+,24-,25+,26+/m1/s1.

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

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 604.63 g/mol, XLogP of 2.08, 12 rotatable bonds, 4 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-[(2R)-1-[(1S)-1-carboxy-3-phenylpropyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53354582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).