[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

C28H29ClN3NiO3S- — CID 153419001

About [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153419001) has the molecular formula C28H29ClN3NiO3S- and a molecular weight of 581.77 g/mol. Its IUPAC name is [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

• Compound Name: [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
• PubChem CID: 153419001
• Molecular Formula: C28H29ClN3NiO3S-
• Molecular Weight: 581.77 g/mol
• Exact Mass: 580.10
• IUPAC Name: [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
• SMILES: CCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1cccs1)c1ccccc1.[Ni]
• InChI: InChI=1S/C28H30ClN3O3S.Ni/c1-3-32-15-8-14-28(32,2)27(35)31-22-13-12-20(29)17-21(22)26(19-9-5-4-6-10-19)30-23(18-25(33)34)24-11-7-16-36-24;/h4-7,9-13,16-17,23H,3,8,14-15,18H2,1-2H3,(H2,30,31,33,34,35);/p-1/t23-,28+;/m0./s1
• InChIKey: RDHSCHWIZOEPQG-QEWYMDETSA-M
• XLogP: 6.86
• TPSA: 84.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.77
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The IUPAC name of [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153419001) is [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

What is the SMILES notation for [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The canonical SMILES for [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is CCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1cccs1)c1ccccc1.[Ni].

What is the InChIKey of [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

The InChIKey is RDHSCHWIZOEPQG-QEWYMDETSA-M. The full InChI is InChI=1S/C28H30ClN3O3S.Ni/c1-3-32-15-8-14-28(32,2)27(35)31-22-13-12-20(29)17-21(22)26(19-9-5-4-6-10-19)30-23(18-25(33)34)24-11-7-16-36-24;/h4-7,9-13,16-17,23H,3,8,14-15,18H2,1-2H3,(H2,30,31,33,34,35);/p-1/t23-,28+;/m0./s1.

What are the key properties of [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?

[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 581.77 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153419001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).