(2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid

C22H28F3N3O7 — CID 67377354

About (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid

(2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid (PubChem CID 67377354) has the molecular formula C22H28F3N3O7 and a molecular weight of 503.47 g/mol. Its IUPAC name is (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid
• PubChem CID: 67377354
• Molecular Formula: C22H28F3N3O7
• Molecular Weight: 503.47 g/mol
• Exact Mass: 503.19
• IUPAC Name: (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)N[C@@H]1CN(C(=O)O)[C@](C)(C(=O)O)C1)Cc1cc(F)c(F)cc1F
• InChI: InChI=1S/C22H28F3N3O7/c1-21(2,3)35-19(32)27-12(5-11-6-15(24)16(25)8-14(11)23)7-17(29)26-13-9-22(4,18(30)31)28(10-13)20(33)34/h6,8,12-13H,5,7,9-10H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t12-,13+,22+/m1/s1
• InChIKey: HLHWPKPIYRWVKN-IFMYKAFSSA-N
• XLogP: 2.64
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.47
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid?

The IUPAC name of (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid (CID 67377354) is (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid.

What is the SMILES notation for (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid?

The canonical SMILES for (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid is CC(C)(C)OC(=O)N[C@@H](CC(=O)N[C@@H]1CN(C(=O)O)[C@](C)(C(=O)O)C1)Cc1cc(F)c(F)cc1F.

What is the InChIKey of (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid?

The InChIKey is HLHWPKPIYRWVKN-IFMYKAFSSA-N. The full InChI is InChI=1S/C22H28F3N3O7/c1-21(2,3)35-19(32)27-12(5-11-6-15(24)16(25)8-14(11)23)7-17(29)26-13-9-22(4,18(30)31)28(10-13)20(33)34/h6,8,12-13H,5,7,9-10H2,1-4H3,(H,26,29)(H,27,32)(H,30,31)(H,33,34)/t12-,13+,22+/m1/s1.

What are the key properties of (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid?

(2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid has a molecular weight of 503.47 g/mol, XLogP of 2.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-2-methyl-4-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]pyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 67377354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).