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

C30H32N3NiO3- — CID 10414936

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10414936) has the molecular formula C30H32N3NiO3- and a molecular weight of 542.30 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10414936
• Molecular Formula: C30H32N3NiO3-
• Molecular Weight: 542.30 g/mol
• Exact Mass: 541.19
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: [2H][C@@](CCC)(/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni]
• InChI: InChI=1S/C30H33N3O3.Ni/c1-2-12-26(30(35)36)31-28(23-15-7-4-8-16-23)24-17-9-10-18-25(24)32-29(34)27-19-11-20-33(27)21-22-13-5-3-6-14-22;/h3-10,13-18,26-27H,2,11-12,19-21H2,1H3,(H2,31,32,34,35,36);/p-1/t26-,27-;/m0./s1/i26D
• InChIKey: CLDFLNPAOKQFEF-ZOHRXCGSSA-M
• XLogP: 5.97
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.30
LogP ≤ 5	5.97
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-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10414936) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

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

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

The InChIKey is CLDFLNPAOKQFEF-ZOHRXCGSSA-M. The full InChI is InChI=1S/C30H33N3O3.Ni/c1-2-12-26(30(35)36)31-28(23-15-7-4-8-16-23)24-17-9-10-18-25(24)32-29(34)27-19-11-20-33(27)21-22-13-5-3-6-14-22;/h3-10,13-18,26-27H,2,11-12,19-21H2,1H3,(H2,31,32,34,35,36);/p-1/t26-,27-;/m0./s1/i26D;.

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 542.30 g/mol, XLogP of 5.97, 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-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10414936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).