[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C36H39N4NiO6- — CID 11115097

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 11115097) has the molecular formula C36H39N4NiO6- and a molecular weight of 682.42 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 11115097
• Molecular Formula: C36H39N4NiO6-
• Molecular Weight: 682.42 g/mol
• Exact Mass: 681.22
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: CC(C)[C@@H](CC(=O)N1CCOC1=O)[C@H](/N=C(/c1ccccc1)c1ccccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1)C(=O)O.[Ni]
• InChI: InChI=1S/C36H40N4O6.Ni/c1-24(2)28(22-31(41)40-20-21-46-36(40)45)33(35(43)44)38-32(26-14-7-4-8-15-26)27-16-9-10-17-29(27)37-34(42)30-18-11-19-39(30)23-25-12-5-3-6-13-25;/h3-10,12-17,24,28,30,33H,11,18-23H2,1-2H3,(H2,37,38,42,43,44);/p-1/t28-,30+,33+;/m1./s1
• InChIKey: OLWAVZWWFYXWDA-NONIGYNGSA-M
• XLogP: 5.81
• TPSA: 130.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.42
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 11115097) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is CC(C)[C@@H](CC(=O)N1CCOC1=O)[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,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is OLWAVZWWFYXWDA-NONIGYNGSA-M. The full InChI is InChI=1S/C36H40N4O6.Ni/c1-24(2)28(22-31(41)40-20-21-46-36(40)45)33(35(43)44)38-32(26-14-7-4-8-15-26)27-16-9-10-17-29(27)37-34(42)30-18-11-19-39(30)23-25-12-5-3-6-13-25;/h3-10,12-17,24,28,30,33H,11,18-23H2,1-2H3,(H2,37,38,42,43,44);/p-1/t28-,30+,33+;/m1./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 682.42 g/mol, XLogP of 5.81, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-propan-2-ylbutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 11115097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).