[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

C40H35F4N4NiO7- — CID 10509639

About [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (PubChem CID 10509639) has the molecular formula C40H35F4N4NiO7- and a molecular weight of 818.43 g/mol. Its IUPAC name is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

Molecular Properties

• Compound Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• PubChem CID: 10509639
• Molecular Formula: C40H35F4N4NiO7-
• Molecular Weight: 818.43 g/mol
• Exact Mass: 817.18
• IUPAC Name: [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
• SMILES: COc1c(F)c(F)c([C@H](CC(=O)N2CCOC2=O)[C@@H](/N=C(/c2ccccc2)c2ccccc2[N-]C(=O)[C@@H]2CCCN2Cc2ccccc2)C(=O)O)c(F)c1F.[Ni]
• InChI: InChI=1S/C40H36F4N4O7.Ni/c1-54-37-33(43)31(41)30(32(42)34(37)44)26(21-29(49)48-19-20-55-40(48)53)36(39(51)52)46-35(24-13-6-3-7-14-24)25-15-8-9-16-27(25)45-38(50)28-17-10-18-47(28)22-23-11-4-2-5-12-23;/h2-9,11-16,26,28,36H,10,17-22H2,1H3,(H2,45,46,50,51,52);/p-1/t26-,28-,36+;/m0./s1
• InChIKey: BWOAGVMFJARHNV-HIMYLWTESA-M
• XLogP: 6.89
• TPSA: 139.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.43
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The IUPAC name of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel (CID 10509639) is [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel.

What is the SMILES notation for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The canonical SMILES for [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is COc1c(F)c(F)c([C@H](CC(=O)N2CCOC2=O)[C@@H](/N=C(/c2ccccc2)c2ccccc2[N-]C(=O)[C@@H]2CCCN2Cc2ccccc2)C(=O)O)c(F)c1F.[Ni].

What is the InChIKey of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

The InChIKey is BWOAGVMFJARHNV-HIMYLWTESA-M. The full InChI is InChI=1S/C40H36F4N4O7.Ni/c1-54-37-33(43)31(41)30(32(42)34(37)44)26(21-29(49)48-19-20-55-40(48)53)36(39(51)52)46-35(24-13-6-3-7-14-24)25-15-8-9-16-27(25)45-38(50)28-17-10-18-47(28)22-23-11-4-2-5-12-23;/h2-9,11-16,26,28,36H,10,17-22H2,1H3,(H2,45,46,50,51,52);/p-1/t26-,28-,36+;/m0./s1.

What are the key properties of [(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel?

[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel has a molecular weight of 818.43 g/mol, XLogP of 6.89, 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-[(1R,2S)-1-carboxy-4-oxo-4-(2-oxo-1,3-oxazolidin-3-yl)-2-(2,3,5,6-tetrafluoro-4-methoxyphenyl)butyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel is sourced from PubChem (CID 10509639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).