(2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid

C32H31F2N5O5 — CID 71293655

About (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid

(2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 71293655) has the molecular formula C32H31F2N5O5 and a molecular weight of 603.63 g/mol. Its IUPAC name is (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71293655
• Molecular Formula: C32H31F2N5O5
• Molecular Weight: 603.63 g/mol
• Exact Mass: 603.23
• IUPAC Name: (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC[C@H]5C(=O)O)c[nH]4)c3)c2)c1
• InChI: InChI=1S/C32H31F2N5O5/c1-19-5-7-23(33)25(14-19)38-31(41)20-6-8-24(34)29(16-20)44-22-9-11-35-27(17-22)26-15-21(18-37-26)30(40)36-10-3-13-39-12-2-4-28(39)32(42)43/h5-9,11,14-18,28,37H,2-4,10,12-13H2,1H3,(H,36,40)(H,38,41)(H,42,43)/t28-/m0/s1
• InChIKey: YZCCLQNCEZDXOL-NDEPHWFRSA-N
• XLogP: 5.38
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid (CID 71293655) is (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid is Cc1ccc(F)c(NC(=O)c2ccc(F)c(Oc3ccnc(-c4cc(C(=O)NCCCN5CCC[C@H]5C(=O)O)c[nH]4)c3)c2)c1.

What is the InChIKey of (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YZCCLQNCEZDXOL-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31F2N5O5/c1-19-5-7-23(33)25(14-19)38-31(41)20-6-8-24(34)29(16-20)44-22-9-11-35-27(17-22)26-15-21(18-37-26)30(40)36-10-3-13-39-12-2-4-28(39)32(42)43/h5-9,11,14-18,28,37H,2-4,10,12-13H2,1H3,(H,36,40)(H,38,41)(H,42,43)/t28-/m0/s1.

What are the key properties of (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 603.63 g/mol, XLogP of 5.38, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[[5-[4-[2-fluoro-5-[(2-fluoro-5-methylphenyl)carbamoyl]phenoxy]-2-pyridinyl]-1H-pyrrole-3-carbonyl]amino]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71293655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).