3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

C28H27FN4O5 — CID 58778457

About 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid

3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (PubChem CID 58778457) has the molecular formula C28H27FN4O5 and a molecular weight of 518.55 g/mol. Its IUPAC name is 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• PubChem CID: 58778457
• Molecular Formula: C28H27FN4O5
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.20
• IUPAC Name: 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
• SMILES: Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COc3ccc(C(=O)O)cc3N)cc2o1
• InChI: InChI=1S/C28H27FN4O5/c1-16-4-2-3-5-22(16)31-28-32-23-8-6-17(10-25(23)38-28)11-26(34)33-14-19(29)13-20(33)15-37-24-9-7-18(27(35)36)12-21(24)30/h2-10,12,19-20H,11,13-15,30H2,1H3,(H,31,32)(H,35,36)/t19-,20-/m0/s1
• InChIKey: XMTFALYTXDWNNK-PMACEKPBSA-N
• XLogP: 4.72
• TPSA: 130.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The IUPAC name of 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid (CID 58778457) is 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid.

What is the SMILES notation for 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The canonical SMILES for 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is Cc1ccccc1Nc1nc2ccc(CC(=O)N3C[C@@H](F)C[C@H]3COc3ccc(C(=O)O)cc3N)cc2o1.

What is the InChIKey of 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

The InChIKey is XMTFALYTXDWNNK-PMACEKPBSA-N. The full InChI is InChI=1S/C28H27FN4O5/c1-16-4-2-3-5-22(16)31-28-32-23-8-6-17(10-25(23)38-28)11-26(34)33-14-19(29)13-20(33)15-37-24-9-7-18(27(35)36)12-21(24)30/h2-10,12,19-20H,11,13-15,30H2,1H3,(H,31,32)(H,35,36)/t19-,20-/m0/s1.

What are the key properties of 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid?

3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid has a molecular weight of 518.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[(2S,4S)-4-fluoro-1-[2-[2-(2-methylanilino)-1,3-benzoxazol-6-yl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid is sourced from PubChem (CID 58778457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).