(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)

C39H45N3NiO7 — CID 51354385

About (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+) (PubChem CID 51354385) has the molecular formula C39H45N3NiO7 and a molecular weight of 726.50 g/mol. Its IUPAC name is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+).

Molecular Properties

• Compound Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)
• PubChem CID: 51354385
• Molecular Formula: C39H45N3NiO7
• Molecular Weight: 726.50 g/mol
• Exact Mass: 725.26
• IUPAC Name: (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)
• SMILES: CC(C)(C)OC(=O)C(C[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C(=O)[O-])C(=O)OC(C)(C)C.[Ni+2]
• InChI: InChI=1S/C39H47N3O7.Ni/c1-38(2,3)48-36(46)29(37(47)49-39(4,5)6)24-31(35(44)45)40-33(27-18-11-8-12-19-27)28-20-13-14-21-30(28)41-34(43)32-22-15-23-42(32)25-26-16-9-7-10-17-26;/h7-14,16-21,29,31-32H,15,22-25H2,1-6H3,(H,41,43)(H,44,45);/q;+2/p-2/b40-33+;/t31-,32-;/m0./s1
• InChIKey: WBUTWJJDZBWMFX-VGTOXDNWSA-L
• XLogP: 4.38
• TPSA: 143.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.50
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)?

The IUPAC name of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+) (CID 51354385) is (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+).

What is the SMILES notation for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)?

The canonical SMILES for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+) is CC(C)(C)OC(=O)C(C[C@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@@H]1CCCN1Cc1ccccc1)C(=O)[O-])C(=O)OC(C)(C)C.[Ni+2].

What is the InChIKey of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)?

The InChIKey is WBUTWJJDZBWMFX-VGTOXDNWSA-L. The full InChI is InChI=1S/C39H47N3O7.Ni/c1-38(2,3)48-36(46)29(37(47)49-39(4,5)6)24-31(35(44)45)40-33(27-18-11-8-12-19-27)28-20-13-14-21-30(28)41-34(43)32-22-15-23-42(32)25-26-16-9-7-10-17-26;/h7-14,16-21,29,31-32H,15,22-25H2,1-6H3,(H,41,43)(H,44,45);/q;+2/p-2/b40-33+;/t31-,32-;/m0./s1.

What are the key properties of (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+)?

(2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+) has a molecular weight of 726.50 g/mol, XLogP of 4.38, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoate;nickel(2+) is sourced from PubChem (CID 51354385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).