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

C22H29F3N4O6 — CID 53354262

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

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53354262) has the molecular formula C22H29F3N4O6 and a molecular weight of 502.49 g/mol. Its IUPAC name is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)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-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 53354262
• Molecular Formula: C22H29F3N4O6
• Molecular Weight: 502.49 g/mol
• Exact Mass: 502.20
• IUPAC Name: (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
• SMILES: C[C@H](NC(C)(C)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/C22H29F3N4O6/c1-10(28-22(2,3)21(34)35)19(31)29-9-13(7-17(29)20(32)33)27-18(30)6-12(26)4-11-5-15(24)16(25)8-14(11)23/h5,8,10,12-13,17,28H,4,6-7,9,26H2,1-3H3,(H,27,30)(H,32,33)(H,34,35)/t10-,12+,13-,17-/m0/s1
• InChIKey: QRPWSWLRCBVTCA-IMODNSLOSA-N
• XLogP: 0.38
• TPSA: 162.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.49
LogP ≤ 5	0.38
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-(2-carboxypropan-2-ylamino)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-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid (CID 53354262) is (2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)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-(2-carboxypropan-2-ylamino)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-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(C)(C)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)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is QRPWSWLRCBVTCA-IMODNSLOSA-N. The full InChI is InChI=1S/C22H29F3N4O6/c1-10(28-22(2,3)21(34)35)19(31)29-9-13(7-17(29)20(32)33)27-18(30)6-12(26)4-11-5-15(24)16(25)8-14(11)23/h5,8,10,12-13,17,28H,4,6-7,9,26H2,1-3H3,(H,27,30)(H,32,33)(H,34,35)/t10-,12+,13-,17-/m0/s1.

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

(2S,4S)-4-[[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]amino]-1-[(2S)-2-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 502.49 g/mol, XLogP of 0.38, 10 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-(2-carboxypropan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53354262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).