tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

C25H28N6O7 — CID 10142928

About tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 10142928) has the molecular formula C25H28N6O7 and a molecular weight of 524.53 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
• PubChem CID: 10142928
• Molecular Formula: C25H28N6O7
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.20
• IUPAC Name: tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc2)C1
• InChI: InChI=1S/C25H28N6O7/c1-25(2,3)38-24(34)29-12-18(23(33)28-35)20(13-29)27-22(32)16-6-4-15(5-7-16)11-30-14-26-19-10-17(31(36)37)8-9-21(19)30/h4-10,14,18,20,35H,11-13H2,1-3H3,(H,27,32)(H,28,33)/t18-,20+/m0/s1
• InChIKey: BRJPQXYSZGOLAT-AZUAARDMSA-N
• XLogP: 2.46
• TPSA: 168.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate (CID 10142928) is tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)NO)[C@H](NC(=O)c2ccc(Cn3cnc4cc([N+](=O)[O-])ccc43)cc2)C1.

What is the InChIKey of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?

The InChIKey is BRJPQXYSZGOLAT-AZUAARDMSA-N. The full InChI is InChI=1S/C25H28N6O7/c1-25(2,3)38-24(34)29-12-18(23(33)28-35)20(13-29)27-22(32)16-6-4-15(5-7-16)11-30-14-26-19-10-17(31(36)37)8-9-21(19)30/h4-10,14,18,20,35H,11-13H2,1-3H3,(H,27,32)(H,28,33)/t18-,20+/m0/s1.

What are the key properties of tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate?

tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 524.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-(hydroxycarbamoyl)-4-[[4-[(5-nitrobenzimidazol-1-yl)methyl]benzoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10142928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).