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

C40H39N4NiO7- — CID 10605079

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10605079) has the molecular formula C40H39N4NiO7- and a molecular weight of 746.47 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10605079
• Molecular Formula: C40H39N4NiO7-
• Molecular Weight: 746.47 g/mol
• Exact Mass: 745.22
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: COc1ccccc1[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/C40H40N4O7.Ni/c1-50-34-21-11-9-17-29(34)31(25-35(45)44-23-24-51-40(44)49)37(39(47)48)42-36(28-15-6-3-7-16-28)30-18-8-10-19-32(30)41-38(46)33-20-12-22-43(33)26-27-13-4-2-5-14-27;/h2-11,13-19,21,31,33,37H,12,20,22-26H2,1H3,(H2,41,42,46,47,48);/p-1/t31-,33+,37+;/m1./s1
• InChIKey: CTCFMUYNCBJUQH-MSLAQMBGSA-M
• XLogP: 6.33
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.47
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10605079) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

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

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is COc1ccccc1[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-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is CTCFMUYNCBJUQH-MSLAQMBGSA-M. The full InChI is InChI=1S/C40H40N4O7.Ni/c1-50-34-21-11-9-17-29(34)31(25-35(45)44-23-24-51-40(44)49)37(39(47)48)42-36(28-15-6-3-7-16-28)30-18-8-10-19-32(30)41-38(46)33-20-12-22-43(33)26-27-13-4-2-5-14-27;/h2-11,13-19,21,31,33,37H,12,20,22-26H2,1H3,(H2,41,42,46,47,48);/p-1/t31-,33+,37+;/m1./s1.

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

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 746.47 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-2-(2-methoxyphenyl)-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10605079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).