[(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

C30H33N5O5 — CID 67178410

About [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate

[(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (PubChem CID 67178410) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 67178410
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• SMILES: C[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H33N5O5/c1-22(33(19-23-7-3-2-4-8-23)20-24-11-13-26(14-12-24)35(38)39)21-40-30(37)32-17-15-25(16-18-32)34-28-10-6-5-9-27(28)31-29(34)36/h2-14,22,25H,15-21H2,1H3,(H,31,36)/t22-/m0/s1
• InChIKey: MCXSSRJQWMLAPY-QFIPXVFZSA-N
• XLogP: 5.10
• TPSA: 113.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate (CID 67178410) is [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

The InChIKey is MCXSSRJQWMLAPY-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H33N5O5/c1-22(33(19-23-7-3-2-4-8-23)20-24-11-13-26(14-12-24)35(38)39)21-40-30(37)32-17-15-25(16-18-32)34-28-10-6-5-9-27(28)31-29(34)36/h2-14,22,25H,15-21H2,1H3,(H,31,36)/t22-/m0/s1.

What are the key properties of [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate?

[(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[benzyl-[(4-nitrophenyl)methyl]amino]propyl] 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67178410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).