[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+)

C40H31ClN3NiO3+ — CID 140697577

IUPAC[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+)
SMILESC[C@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.[Ni+2]
InChIInChI=1S/C40H32ClN3O3.Ni/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38;/h2-21,25H,22-24H2,1H3,(H2,42,43,45,46,47);/q;+2/p-1/t25-;/m0./s1
InChIKeyGDRBDTDXJPPFTN-UQIIZPHYSA-M
MW695.85 g/mol
LogP9.17
Rot. Bonds7

About [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+)

[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+) (PubChem CID 140697577) has the molecular formula C40H31ClN3NiO3+ and a molecular weight of 695.85 g/mol. Its IUPAC name is [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+).

Molecular Properties

Compound Name[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+)
PubChem CID140697577
Molecular FormulaC40H31ClN3NiO3+
Molecular Weight695.85 g/mol
Exact Mass694.14
IUPAC Name[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+)
SMILESC[C@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.[Ni+2]
InChIInChI=1S/C40H32ClN3O3.Ni/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38;/h2-21,25H,22-24H2,1H3,(H2,42,43,45,46,47);/q;+2/p-1/t25-;/m0./s1
InChIKeyGDRBDTDXJPPFTN-UQIIZPHYSA-M
XLogP9.17
TPSA84.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.85
LogP ≤ 59.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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+) with MolForge

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Related Compounds

[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
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
(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
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
(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-[N-[(1S)-2-carboxy-1-phenylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418913
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-(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-(2-chlorobenzoyl)cyclohexa-2,4-dien-1-yl]acetamide
CID 134221001
[2-[N-[(2S)-2-carboxy-2-(4-chlorophenyl)ethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153418936
[2-[N-[(1S)-2-carboxy-1-thiophen-2-ylethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]azanide;nickel
CID 153419001
1-(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)-2-methylpropan-2-ol
CID 101121823
[1-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl] (2R)-2-(benzhydrylideneamino)propanoate
CID 11060399

Frequently Asked Questions

What is the IUPAC name of [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+)?
The IUPAC name of [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) is [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+).
What is the SMILES notation for [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+)?
The canonical SMILES for [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+) is C[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-(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+)?
The InChIKey is GDRBDTDXJPPFTN-UQIIZPHYSA-M. The full InChI is InChI=1S/C40H32ClN3O3.Ni/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38;/h2-21,25H,22-24H2,1H3,(H2,42,43,45,46,47);/q;+2/p-1/t25-;/m0./s1.
What are the key properties of [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+)?
[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+) has a molecular weight of 695.85 g/mol, XLogP of 9.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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+) is sourced from PubChem (CID 140697577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).