(2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)

C37H38N4NiO5S — CID 25136000

About (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)

(2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+) (PubChem CID 25136000) has the molecular formula C37H38N4NiO5S and a molecular weight of 709.49 g/mol. Its IUPAC name is (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+).

Molecular Properties

• Compound Name: (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)
• PubChem CID: 25136000
• Molecular Formula: C37H38N4NiO5S
• Molecular Weight: 709.49 g/mol
• Exact Mass: 708.19
• IUPAC Name: (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)
• SMILES: CC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@H]1CCCN1Cc1ccccc1)C(=O)[O-].[Ni+2]
• InChI: InChI=1S/C37H40N4O5S.Ni/c1-37(2,3)46-36(45)40-32(27-20-22-47-24-27)33(35(43)44)39-31(26-15-8-5-9-16-26)28-17-10-11-18-29(28)38-34(42)30-19-12-21-41(30)23-25-13-6-4-7-14-25;/h4-11,13-18,20,22,24,30,32-33H,12,19,21,23H2,1-3H3,(H,38,42)(H,40,45)(H,43,44);/q;+2/p-2/b39-31+;/t30-,32+,33-;/m1./s1
• InChIKey: FJUHMIVUFVZZNQ-YBWSZTOHSA-L
• XLogP: 5.02
• TPSA: 129.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.49
LogP ≤ 5	5.02
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 (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)?

The IUPAC name of (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+) (CID 25136000) is (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+).

What is the SMILES notation for (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)?

The canonical SMILES for (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+) is CC(C)(C)OC(=O)N[C@@H](c1ccsc1)[C@@H](/N=C(\c1ccccc1)c1ccccc1/N=C(\[O-])[C@H]1CCCN1Cc1ccccc1)C(=O)[O-].[Ni+2].

What is the InChIKey of (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)?

The InChIKey is FJUHMIVUFVZZNQ-YBWSZTOHSA-L. The full InChI is InChI=1S/C37H40N4O5S.Ni/c1-37(2,3)46-36(45)40-32(27-20-22-47-24-27)33(35(43)44)39-31(26-15-8-5-9-16-26)28-17-10-11-18-29(28)38-34(42)30-19-12-21-41(30)23-25-13-6-4-7-14-25;/h4-11,13-18,20,22,24,30,32-33H,12,19,21,23H2,1-3H3,(H,38,42)(H,40,45)(H,43,44);/q;+2/p-2/b39-31+;/t30-,32+,33-;/m1./s1.

What are the key properties of (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+)?

(2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+) has a molecular weight of 709.49 g/mol, XLogP of 5.02, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[[[2-[[[(2R)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-thiophen-3-ylpropanoate;nickel(2+) is sourced from PubChem (CID 25136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).