[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C35H34N3NiO3- — CID 14019789

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 14019789) has the molecular formula C35H34N3NiO3- and a molecular weight of 603.37 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 14019789
• Molecular Formula: C35H34N3NiO3-
• Molecular Weight: 603.37 g/mol
• Exact Mass: 602.20
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: C[C@@](Cc1ccccc1)(/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni]
• InChI: InChI=1S/C35H35N3O3.Ni/c1-35(34(40)41,24-26-14-5-2-6-15-26)37-32(28-18-9-4-10-19-28)29-20-11-12-21-30(29)36-33(39)31-22-13-23-38(31)25-27-16-7-3-8-17-27;/h2-12,14-21,31H,13,22-25H2,1H3,(H2,36,37,39,40,41);/p-1/t31-,35-;/m0./s1
• InChIKey: UBOWDRBDSHBQJZ-MDNLBIIASA-M
• XLogP: 6.80
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.37
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 14019789) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

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

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is C[C@@](Cc1ccccc1)(/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni].

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

The InChIKey is UBOWDRBDSHBQJZ-MDNLBIIASA-M. The full InChI is InChI=1S/C35H35N3O3.Ni/c1-35(34(40)41,24-26-14-5-2-6-15-26)37-32(28-18-9-4-10-19-28)29-20-11-12-21-30(29)36-33(39)31-22-13-23-38(31)25-27-16-7-3-8-17-27;/h2-12,14-21,31H,13,22-25H2,1H3,(H2,36,37,39,40,41);/p-1/t31-,35-;/m0./s1.

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 603.37 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 14019789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).