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

C30H31ClN3NiO3- — CID 153418913

IUPAC[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESCCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccccc1)c1ccccc1.[Ni]
InChIInChI=1S/C30H32ClN3O3.Ni/c1-3-34-18-10-17-30(34,2)29(37)33-25-16-15-23(31)19-24(25)28(22-13-8-5-9-14-22)32-26(20-27(35)36)21-11-6-4-7-12-21;/h4-9,11-16,19,26H,3,10,17-18,20H2,1-2H3,(H2,32,33,35,36,37);/p-1/t26-,30+;/m0./s1
InChIKeyKAUWSZJSVUNYRZ-YXVWVZRUSA-M
MW575.74 g/mol
LogP6.80
Rot. Bonds9

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

[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418913) has the molecular formula C30H31ClN3NiO3- and a molecular weight of 575.74 g/mol. Its IUPAC name is [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153418913
Molecular FormulaC30H31ClN3NiO3-
Molecular Weight575.74 g/mol
Exact Mass574.14
IUPAC Name[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
SMILESCCN1CCC[C@]1(C)C(=O)[N-]c1ccc(Cl)cc1/C(=N/[C@@H](CC(=O)O)c1ccccc1)c1ccccc1.[Ni]
InChIInChI=1S/C30H32ClN3O3.Ni/c1-3-34-18-10-17-30(34,2)29(37)33-25-16-15-23(31)19-24(25)28(22-13-8-5-9-14-22)32-26(20-27(35)36)21-11-6-4-7-12-21;/h4-9,11-16,19,26H,3,10,17-18,20H2,1-2H3,(H2,32,33,35,36,37);/p-1/t26-,30+;/m0./s1
InChIKeyKAUWSZJSVUNYRZ-YXVWVZRUSA-M
XLogP6.80
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.74
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418913) is [2-[N-[(1S)-2-carboxy-1-phenylethyl]-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-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(1S)-2-carboxy-1-phenylethyl]-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)c1ccccc1)c1ccccc1.[Ni].
What is the InChIKey of [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is KAUWSZJSVUNYRZ-YXVWVZRUSA-M. The full InChI is InChI=1S/C30H32ClN3O3.Ni/c1-3-34-18-10-17-30(34,2)29(37)33-25-16-15-23(31)19-24(25)28(22-13-8-5-9-14-22)32-26(20-27(35)36)21-11-6-4-7-12-21;/h4-9,11-16,19,26H,3,10,17-18,20H2,1-2H3,(H2,32,33,35,36,37);/p-1/t26-,30+;/m0./s1.
What are the key properties of [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 575.74 g/mol, XLogP of 6.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).