[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C31H32N3NiO3- — CID 10506896

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10506896) has the molecular formula C31H32N3NiO3- and a molecular weight of 553.31 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10506896
• Molecular Formula: C31H32N3NiO3-
• Molecular Weight: 553.31 g/mol
• Exact Mass: 552.18
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: C=CCC[C@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni]
• InChI: InChI=1S/C31H33N3O3.Ni/c1-2-3-18-27(31(36)37)32-29(24-15-8-5-9-16-24)25-17-10-11-19-26(25)33-30(35)28-20-12-21-34(28)22-23-13-6-4-7-14-23;/h2,4-11,13-17,19,27-28H,1,3,12,18,20-22H2,(H2,32,33,35,36,37);/p-1/t27-,28-;/m0./s1
• InChIKey: RARNXNRQHOEERM-DHBRAOIWSA-M
• XLogP: 6.14
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.31
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10506896) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is C=CCC[C@H](/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-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is RARNXNRQHOEERM-DHBRAOIWSA-M. The full InChI is InChI=1S/C31H33N3O3.Ni/c1-2-3-18-27(31(36)37)32-29(24-15-8-5-9-16-24)25-17-10-11-19-26(25)33-30(35)28-20-12-21-34(28)22-23-13-6-4-7-14-23;/h2,4-11,13-17,19,27-28H,1,3,12,18,20-22H2,(H2,32,33,35,36,37);/p-1/t27-,28-;/m0./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 553.31 g/mol, XLogP of 6.14, 11 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-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10506896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).