bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)

C28H28N4O8 — CID 139194861

IUPACbis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)[C@H](O)c1ccccc1.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/2C8H8O3.2C6H6N2O/c2*9-7(8(10)11)6-4-2-1-3-5-6;2*7-6(9)5-2-1-3-8-4-5/h2*1-5,7,9H,(H,10,11);2*1-4H,(H2,7,9)/t2*7-;;/m11../s1
InChIKeyLSAOQRBTRHQIAZ-MQIYEYLPSA-N
MW548.55 g/mol
LogP1.97
Rot. Bonds6

About bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)

bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide) (PubChem CID 139194861) has the molecular formula C28H28N4O8 and a molecular weight of 548.55 g/mol. Its IUPAC name is bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide).

Molecular Properties

Compound Namebis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)
PubChem CID139194861
Molecular FormulaC28H28N4O8
Molecular Weight548.55 g/mol
Exact Mass548.19
IUPAC Namebis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)
SMILESNC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)[C@H](O)c1ccccc1.O=C(O)[C@H](O)c1ccccc1
InChIInChI=1S/2C8H8O3.2C6H6N2O/c2*9-7(8(10)11)6-4-2-1-3-5-6;2*7-6(9)5-2-1-3-8-4-5/h2*1-5,7,9H,(H,10,11);2*1-4H,(H2,7,9)/t2*7-;;/m11../s1
InChIKeyLSAOQRBTRHQIAZ-MQIYEYLPSA-N
XLogP1.97
TPSA227.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 51.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

6-[2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]phenyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 145730157
4-[Hydroxy(phenyl)methyl]pyridine-3-carboxamide
CID 90891689
N-[(Z)-2-benzoyl-3-hydroxy-3-phenylprop-2-enoyl]pyridine-3-carboxamide
CID 134922254
bis[(benzoato-O,O')bis(nicotinamide-N)]copper(II)
CID 139054914
copper;bis(N,N-diethylpyridine-3-carboxamide);dibenzoate
CID 139055182
bis(salicylato)bis(nicotinamide)copper(II)
CID 139055713
trans-diaquabis(nicotinamide-N)bis(salicylato-O)copper(II)
CID 139056414
trans-Diaquabis(3-hydroxybenzoato-kappaO^1^)bis(nicotinamide-kappaN^1^)copper(II)
CID 139060259
((R)-2-phenylpropionic acid).(iso-nicotinamide)
CID 139063886
ZINC;bis(4-hydroxybenzoate);bis(pyridine-3-carboxamide)
CID 139065398
Diethanol(2-hydroxy-2,2-diphenylacetato)pyridinecopper(II)
CID 139068807
Bis(4-fluorobenzoato-kappa^2^O,O')bis(nicotinamide-kappaN^1^)zinc(II) monohydrate
CID 139074401

Frequently Asked Questions

What is the IUPAC name of bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)?
The IUPAC name of bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide) (CID 139194861) is bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide).
What is the SMILES notation for bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)?
The canonical SMILES for bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide) is NC(=O)c1cccnc1.NC(=O)c1cccnc1.O=C(O)[C@H](O)c1ccccc1.O=C(O)[C@H](O)c1ccccc1.
What is the InChIKey of bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)?
The InChIKey is LSAOQRBTRHQIAZ-MQIYEYLPSA-N. The full InChI is InChI=1S/2C8H8O3.2C6H6N2O/c2*9-7(8(10)11)6-4-2-1-3-5-6;2*7-6(9)5-2-1-3-8-4-5/h2*1-5,7,9H,(H,10,11);2*1-4H,(H2,7,9)/t2*7-;;/m11../s1.
What are the key properties of bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide)?
bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide) has a molecular weight of 548.55 g/mol, XLogP of 1.97, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2R)-2-hydroxy-2-phenylacetic acid);bis(pyridine-3-carboxamide) is sourced from PubChem (CID 139194861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).