tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)

C56H60N8Ni2O12 — CID 86576182

IUPACtetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Ni].[Ni].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.4C9H11NO3.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h2*1-8H;4*1-4,8,11H,5,10H2,(H,12,13);;/t;;4*8-;;/m..0000../s1
InChIKeyXMIONGKNNSCIEO-HMZYOZAISA-N
MW1154.53 g/mol
LogP5.67
Rot. Bonds14

About tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)

tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine) (PubChem CID 86576182) has the molecular formula C56H60N8Ni2O12 and a molecular weight of 1154.53 g/mol. Its IUPAC name is tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine).

Molecular Properties

Compound Nametetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)
PubChem CID86576182
Molecular FormulaC56H60N8Ni2O12
Molecular Weight1154.53 g/mol
Exact Mass1152.30
IUPAC Nametetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Ni].[Ni].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
InChIInChI=1S/2C10H8N2.4C9H11NO3.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h2*1-8H;4*1-4,8,11H,5,10H2,(H,12,13);;/t;;4*8-;;/m..0000../s1
InChIKeyXMIONGKNNSCIEO-HMZYOZAISA-N
XLogP5.67
TPSA385.76 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001154.53
LogP ≤ 55.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid; 2-(2-pyridyl)pyridine; zinc(4+)
CID 86576216
Methyl 3-(3,5-bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl)propan-oate
CID 86727955
3-(3,5-Bis((bis(pyridin-2-ylmethyl)amino)methyl)-4-hydroxyphenyl) propanoic acid
CID 86727956
Boc-DpaTyr-OMe
CID 101404435
H-DpaTyr-OMe
CID 134827846
(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(2-methyl-4-pyridinyl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(5-methyl-3-pyridinyl)propanamide;(3R)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)propanamide;(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(6-methyl-3-pyridinyl)propanamide;(3R)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(1-methylcyclopropyl)-3-pyridin-3-ylpropanamide
CID 167623986
Boc-DpaTyr-betaAla-OH
CID 134827789
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820
H-DpaTyr-betaAla-DpaTyr-OMe
CID 134827851
Boc-DpaTyr-OH
CID 134827859
Boc-DpaTyr-betaAla-OMe
CID 134827870
4Phenylpyridine:4-hydroxybenzoicacid
CID 139181798

Frequently Asked Questions

What is the IUPAC name of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)?
The IUPAC name of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine) (CID 86576182) is tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine).
What is the SMILES notation for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)?
The canonical SMILES for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine) is N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)O.[Ni].[Ni].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.
What is the InChIKey of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)?
The InChIKey is XMIONGKNNSCIEO-HMZYOZAISA-N. The full InChI is InChI=1S/2C10H8N2.4C9H11NO3.2Ni/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;4*10-8(9(12)13)5-6-1-3-7(11)4-2-6;;/h2*1-8H;4*1-4,8,11H,5,10H2,(H,12,13);;/t;;4*8-;;/m..0000../s1.
What are the key properties of tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine)?
tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine) has a molecular weight of 1154.53 g/mol, XLogP of 5.67, 14 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid);nickel;bis(2-pyridin-2-ylpyridine) is sourced from PubChem (CID 86576182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).