[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C35H32F2N3NiO5- — CID 10055239

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10055239) has the molecular formula C35H32F2N3NiO5- and a molecular weight of 671.35 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10055239
• Molecular Formula: C35H32F2N3NiO5-
• Molecular Weight: 671.35 g/mol
• Exact Mass: 670.17
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: O=C(O)[C@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccccc1OC(F)F.[Ni]
• InChI: InChI=1S/C35H33F2N3O5.Ni/c36-35(37)45-29-20-10-8-17-26(29)32(41)31(34(43)44)39-30(24-14-5-2-6-15-24)25-16-7-9-18-27(25)38-33(42)28-19-11-21-40(28)22-23-12-3-1-4-13-23;/h1-10,12-18,20,28,31-32,35,41H,11,19,21-22H2,(H2,38,39,42,43,44);/p-1/t28-,31+,32-;/m0./s1
• InChIKey: ANQQQLOMWHWIEW-SZFQADHASA-M
• XLogP: 6.51
• TPSA: 113.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.35
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10055239) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

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

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is O=C(O)[C@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)[C@@H](O)c1ccccc1OC(F)F.[Ni].

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

The InChIKey is ANQQQLOMWHWIEW-SZFQADHASA-M. The full InChI is InChI=1S/C35H33F2N3O5.Ni/c36-35(37)45-29-20-10-8-17-26(29)32(41)31(34(43)44)39-30(24-14-5-2-6-15-24)25-16-7-9-18-27(25)38-33(42)28-19-11-21-40(28)22-23-12-3-1-4-13-23;/h1-10,12-18,20,28,31-32,35,41H,11,19,21-22H2,(H2,38,39,42,43,44);/p-1/t28-,31+,32-;/m0./s1.

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 671.35 g/mol, XLogP of 6.51, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-2-[2-(difluoromethoxy)phenyl]-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10055239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).