tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate

C28H32N4O6 — CID 90966349

About tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 90966349) has the molecular formula C28H32N4O6 and a molecular weight of 520.59 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 90966349
• Molecular Formula: C28H32N4O6
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.23
• IUPAC Name: tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate
• SMILES: Cc1cc(COc2ccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
• InChI: InChI=1S/C28H32N4O6/c1-17-15-19(21-7-5-6-8-22(21)29-17)16-37-20-11-9-18(10-12-20)25(33)30-23-13-14-32(24(23)26(34)31-36)27(35)38-28(2,3)4/h5-12,15,23-24,36H,13-14,16H2,1-4H3,(H,30,33)(H,31,34)/t23-,24+/m1/s1
• InChIKey: UUVWWWWLGDHHMB-RPWUZVMVSA-N
• XLogP: 3.74
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate (CID 90966349) is tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate is Cc1cc(COc2ccc(C(=O)N[C@@H]3CCN(C(=O)OC(C)(C)C)[C@@H]3C(=O)NO)cc2)c2ccccc2n1.

What is the InChIKey of tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is UUVWWWWLGDHHMB-RPWUZVMVSA-N. The full InChI is InChI=1S/C28H32N4O6/c1-17-15-19(21-7-5-6-8-22(21)29-17)16-37-20-11-9-18(10-12-20)25(33)30-23-13-14-32(24(23)26(34)31-36)27(35)38-28(2,3)4/h5-12,15,23-24,36H,13-14,16H2,1-4H3,(H,30,33)(H,31,34)/t23-,24+/m1/s1.

What are the key properties of tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 520.59 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3R)-2-(hydroxycarbamoyl)-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90966349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).