(1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)

C36H36N3NiO4+ — CID 58427245

About (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) (PubChem CID 58427245) has the molecular formula C36H36N3NiO4+ and a molecular weight of 633.39 g/mol. Its IUPAC name is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+).

Molecular Properties

• Compound Name: (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
• PubChem CID: 58427245
• Molecular Formula: C36H36N3NiO4+
• Molecular Weight: 633.39 g/mol
• Exact Mass: 632.21
• IUPAC Name: (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
• SMILES: COc1ccc(C[C@](C)(/N=C(\c2ccccc2)c2ccccc2[N-]C(=O)C2CCCN2Cc2ccccc2)C(=O)O)cc1.[Ni+2]
• InChI: InChI=1S/C36H37N3O4.Ni/c1-36(35(41)42,24-26-19-21-29(43-2)22-20-26)38-33(28-14-7-4-8-15-28)30-16-9-10-17-31(30)37-34(40)32-18-11-23-39(32)25-27-12-5-3-6-13-27;/h3-10,12-17,19-22,32H,11,18,23-25H2,1-2H3,(H2,37,38,40,41,42);/q;+2/p-1/t32?,36-;/m0./s1
• InChIKey: RGMNTLJOGJRMPL-DNQZOVQISA-M
• XLogP: 6.81
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.39
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The IUPAC name of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) (CID 58427245) is (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+).

What is the SMILES notation for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The canonical SMILES for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) is COc1ccc(C[C@](C)(/N=C(\c2ccccc2)c2ccccc2[N-]C(=O)C2CCCN2Cc2ccccc2)C(=O)O)cc1.[Ni+2].

What is the InChIKey of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The InChIKey is RGMNTLJOGJRMPL-DNQZOVQISA-M. The full InChI is InChI=1S/C36H37N3O4.Ni/c1-36(35(41)42,24-26-19-21-29(43-2)22-20-26)38-33(28-14-7-4-8-15-28)30-16-9-10-17-31(30)37-34(40)32-18-11-23-39(32)25-27-12-5-3-6-13-27;/h3-10,12-17,19-22,32H,11,18,23-25H2,1-2H3,(H2,37,38,40,41,42);/q;+2/p-1/t32?,36-;/m0./s1.

What are the key properties of (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)?

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) has a molecular weight of 633.39 g/mol, XLogP of 6.81, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) is sourced from PubChem (CID 58427245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).