[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)

C42H34ClN4NiO4+ — CID 140697572

IUPAC[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)
SMILESNC(=O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.[Ni+2]
InChIInChI=1S/C42H35ClN4O4.Ni/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)46-36(42(50)51)20-21-37(44)48)45-38(49)25-47-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-47)17-15-27-9-5-7-13-33(27)40;/h1-19,22,36H,20-21,23-25H2,(H4,44,45,46,48,49,50,51);/q;+2/p-1/t36-;/m1./s1
InChIKeyRILLKBYXBDWJRQ-SKRAEFHRSA-M
MW752.90 g/mol
LogP8.41
Rot. Bonds10

About [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)

[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) (PubChem CID 140697572) has the molecular formula C42H34ClN4NiO4+ and a molecular weight of 752.90 g/mol. Its IUPAC name is [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+).

Molecular Properties

Compound Name[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)
PubChem CID140697572
Molecular FormulaC42H34ClN4NiO4+
Molecular Weight752.90 g/mol
Exact Mass751.16
IUPAC Name[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)
SMILESNC(=O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.[Ni+2]
InChIInChI=1S/C42H35ClN4O4.Ni/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)46-36(42(50)51)20-21-37(44)48)45-38(49)25-47-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-47)17-15-27-9-5-7-13-33(27)40;/h1-19,22,36H,20-21,23-25H2,(H4,44,45,46,48,49,50,51);/q;+2/p-1/t36-;/m1./s1
InChIKeyRILLKBYXBDWJRQ-SKRAEFHRSA-M
XLogP8.41
TPSA127.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 58.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) with MolForge

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Related Compounds

[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]-[2-[N-[(1S)-1-carboxyethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
CID 140697577
(2R)-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]pentanedioic acid
CID 76900602
(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
CID 140697597
2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
CID 140697587
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
CID 121275286
5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
CID 21250930
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
CID 90252740
[2-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418913
2-(benzhydrylideneamino)butanedioic acid
CID 87406394
2-(5,7-dihydrobenzo[d][2]benzazepin-6-yl)acetamide
CID 52862501
2-[(2-chloroanthracen-9-yl)methyl]propanedioic acid
CID 154147251
2-(1,3-dioxobenzo[e]isoindol-2-yl)pentanediamide
CID 142676185

Frequently Asked Questions

What is the IUPAC name of [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)?
The IUPAC name of [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) (CID 140697572) is [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+).
What is the SMILES notation for [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)?
The canonical SMILES for [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) is NC(=O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.[Ni+2].
What is the InChIKey of [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)?
The InChIKey is RILLKBYXBDWJRQ-SKRAEFHRSA-M. The full InChI is InChI=1S/C42H35ClN4O4.Ni/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)46-36(42(50)51)20-21-37(44)48)45-38(49)25-47-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-47)17-15-27-9-5-7-13-33(27)40;/h1-19,22,36H,20-21,23-25H2,(H4,44,45,46,48,49,50,51);/q;+2/p-1/t36-;/m1./s1.
What are the key properties of [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)?
[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) has a molecular weight of 752.90 g/mol, XLogP of 8.41, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+) is sourced from PubChem (CID 140697572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).