(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate

C28H32N6O9 — CID 173310486

About (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate

(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 173310486) has the molecular formula C28H32N6O9 and a molecular weight of 596.60 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
• PubChem CID: 173310486
• Molecular Formula: C28H32N6O9
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.22
• IUPAC Name: (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate
• SMILES: CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCCN(C(=O)C2CCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1
• InChI: InChI=1S/C28H32N6O9/c1-20(29-27(36)42-18-21-5-9-23(10-6-21)33(38)39)30-13-3-14-31(17-16-30)26(35)25-4-2-15-32(25)28(37)43-19-22-7-11-24(12-8-22)34(40)41/h5-12,25H,2-4,13-19H2,1H3
• InChIKey: OLMFQGFLEXATNK-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 178.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The IUPAC name of (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate (CID 173310486) is (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate is CC(=NC(=O)OCc1ccc([N+](=O)[O-])cc1)N1CCCN(C(=O)C2CCCN2C(=O)OCc2ccc([N+](=O)[O-])cc2)CC1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

The InChIKey is OLMFQGFLEXATNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O9/c1-20(29-27(36)42-18-21-5-9-23(10-6-21)33(38)39)30-13-3-14-31(17-16-30)26(35)25-4-2-15-32(25)28(37)43-19-22-7-11-24(12-8-22)34(40)41/h5-12,25H,2-4,13-19H2,1H3.

What are the key properties of (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate?

(4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 596.60 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[4-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]-1,4-diazepane-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173310486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).