(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)

C52H49N5NiO5 — CID 164979649

About (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)

(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) (PubChem CID 164979649) has the molecular formula C52H49N5NiO5 and a molecular weight of 882.69 g/mol. Its IUPAC name is (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
• PubChem CID: 164979649
• Molecular Formula: C52H49N5NiO5
• Molecular Weight: 882.69 g/mol
• Exact Mass: 881.31
• IUPAC Name: (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
• SMILES: O=C([O-])C/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1.O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+2]
• InChI: InChI=1S/C27H27N3O3.C25H24N2O2.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19;/h1-8,10-15,24H,9,16-19H2,(H,29,33)(H,31,32);1-8,10-15,23H,9,16-18H2,(H,26,29);/q;;+2/p-2/b28-26+;;/t24-;23-;/m00./s1
• InChIKey: YKYITZHINPJRME-GCLOXSDVSA-L
• XLogP: 6.85
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.69
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The IUPAC name of (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) (CID 164979649) is (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+).

What is the SMILES notation for (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The canonical SMILES for (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) is O=C([O-])C/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1.O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+2].

What is the InChIKey of (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

The InChIKey is YKYITZHINPJRME-GCLOXSDVSA-L. The full InChI is InChI=1S/C27H27N3O3.C25H24N2O2.Ni/c31-25(32)18-28-26(21-12-5-2-6-13-21)22-14-7-8-15-23(22)29-27(33)24-16-9-17-30(24)19-20-10-3-1-4-11-20;28-24(20-12-5-2-6-13-20)21-14-7-8-15-22(21)26-25(29)23-16-9-17-27(23)18-19-10-3-1-4-11-19;/h1-8,10-15,24H,9,16-19H2,(H,29,33)(H,31,32);1-8,10-15,23H,9,16-18H2,(H,26,29);/q;;+2/p-2/b28-26+;;/t24-;23-;/m00./s1.

What are the key properties of (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)?

(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) has a molecular weight of 882.69 g/mol, XLogP of 6.85, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+) is sourced from PubChem (CID 164979649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).