[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

C31H33ClN3NiO4- — CID 153418934

IUPAC[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-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)c1cccc(OC)c1)c1ccccc1.[Ni]
InChIInChI=1S/C31H34ClN3O4.Ni/c1-4-35-17-9-16-31(35,2)30(38)34-26-15-14-23(32)19-25(26)29(21-10-6-5-7-11-21)33-27(20-28(36)37)22-12-8-13-24(18-22)39-3;/h5-8,10-15,18-19,27H,4,9,16-17,20H2,1-3H3,(H2,33,34,36,37,38);/p-1/t27-,31+;/m0./s1
InChIKeyPSAOWDNEYKMOEX-LEYLYEFGSA-M
MW605.77 g/mol
LogP6.81
Rot. Bonds10

About [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel

[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (PubChem CID 153418934) has the molecular formula C31H33ClN3NiO4- and a molecular weight of 605.77 g/mol. Its IUPAC name is [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel.

Molecular Properties

Compound Name[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
PubChem CID153418934
Molecular FormulaC31H33ClN3NiO4-
Molecular Weight605.77 g/mol
Exact Mass604.15
IUPAC Name[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-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)c1cccc(OC)c1)c1ccccc1.[Ni]
InChIInChI=1S/C31H34ClN3O4.Ni/c1-4-35-17-9-16-31(35,2)30(38)34-26-15-14-23(32)19-25(26)29(21-10-6-5-7-11-21)33-27(20-28(36)37)22-12-8-13-24(18-22)39-3;/h5-8,10-15,18-19,27H,4,9,16-17,20H2,1-3H3,(H2,33,34,36,37,38);/p-1/t27-,31+;/m0./s1
InChIKeyPSAOWDNEYKMOEX-LEYLYEFGSA-M
XLogP6.81
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153419001
(3S)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-3-(4-methoxyphenyl)propanoic acid
CID 153418958
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid
CID 153418966
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 153418908
(2S)-2-[[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]methyl]-3-(4-fluorophenyl)propanoic acid
CID 153419000
(3S)-1-[(3R)-3-(3-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124688292
(2S)-N-(2-benzoyl-4-chlorophenyl)-2-(3-methoxyphenoxy)butanamide
CID 99952036
(2R)-N-(2-benzoyl-4-chlorophenyl)-1-[(2,6-difluorophenyl)methyl]-2-methylpyrrolidine-2-carboxamide
CID 134400641
[4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 92768612
2-(2,2-dimethylpyrrolidin-1-yl)-1-(3-methoxyphenyl)ethanamine
CID 55161156
[1-(3-methoxyphenyl)-3-oxo-3-phenylpropyl] pyrrolidine-1-carbodithioate
CID 102583260
3-(3-methoxyphenyl)-3-(propanoylamino)propanoic acid
CID 112508887

Frequently Asked Questions

What is the IUPAC name of [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The IUPAC name of [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel (CID 153418934) is [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-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-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The canonical SMILES for [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-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)c1cccc(OC)c1)c1ccccc1.[Ni].
What is the InChIKey of [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
The InChIKey is PSAOWDNEYKMOEX-LEYLYEFGSA-M. The full InChI is InChI=1S/C31H34ClN3O4.Ni/c1-4-35-17-9-16-31(35,2)30(38)34-26-15-14-23(32)19-25(26)29(21-10-6-5-7-11-21)33-27(20-28(36)37)22-12-8-13-24(18-22)39-3;/h5-8,10-15,18-19,27H,4,9,16-17,20H2,1-3H3,(H2,33,34,36,37,38);/p-1/t27-,31+;/m0./s1.
What are the key properties of [2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel?
[2-[N-[(1S)-2-carboxy-1-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel has a molecular weight of 605.77 g/mol, XLogP of 6.81, 10 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-(3-methoxyphenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel is sourced from PubChem (CID 153418934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).