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

C29H30N3NiO4+ — CID 140658073

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) (PubChem CID 140658073) has the molecular formula C29H30N3NiO4+ and a molecular weight of 543.27 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+).

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
• PubChem CID: 140658073
• Molecular Formula: C29H30N3NiO4+
• Molecular Weight: 543.27 g/mol
• Exact Mass: 542.16
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
• SMILES: C[C@@](CO)(/N=C(\c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni+2]
• InChI: InChI=1S/C29H31N3O4.Ni/c1-29(20-33,28(35)36)31-26(22-13-6-3-7-14-22)23-15-8-9-16-24(23)30-27(34)25-17-10-18-32(25)19-21-11-4-2-5-12-21;/h2-9,11-16,25,33H,10,17-20H2,1H3,(H2,30,31,34,35,36);/q;+2/p-1/t25-,29-;/m0./s1
• InChIKey: PBOINBHELUVITI-YDIGKXNDSA-M
• XLogP: 4.55
• TPSA: 104.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.27
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
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 [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) (CID 140658073) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+).

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

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

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

The InChIKey is PBOINBHELUVITI-YDIGKXNDSA-M. The full InChI is InChI=1S/C29H31N3O4.Ni/c1-29(20-33,28(35)36)31-26(22-13-6-3-7-14-22)23-15-8-9-16-24(23)30-27(34)25-17-10-18-32(25)19-21-11-4-2-5-12-21;/h2-9,11-16,25,33H,10,17-20H2,1H3,(H2,30,31,34,35,36);/q;+2/p-1/t25-,29-;/m0./s1.

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) has a molecular weight of 543.27 g/mol, XLogP of 4.55, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+) is sourced from PubChem (CID 140658073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).