bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)

C32H36N4O6 — CID 139063889

IUPACbis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)
SMILESCCC(C(=O)O)c1ccccc1.CC[C@H](C(=O)O)c1ccccc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C10H12O2.2C6H6N2O/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;2*7-6(9)5-1-3-8-4-2-5/h2*3-7,9H,2H2,1H3,(H,11,12);2*1-4H,(H2,7,9)/t9-;;;/m0.../s1
InChIKeyKRBWHQNIWZXXAW-DXYFNVQQSA-N
MW572.66 g/mol
LogP4.89
Rot. Bonds8

About bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)

bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide) (PubChem CID 139063889) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide).

Molecular Properties

Compound Namebis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)
PubChem CID139063889
Molecular FormulaC32H36N4O6
Molecular Weight572.66 g/mol
Exact Mass572.26
IUPAC Namebis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)
SMILESCCC(C(=O)O)c1ccccc1.CC[C@H](C(=O)O)c1ccccc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1
InChIInChI=1S/2C10H12O2.2C6H6N2O/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;2*7-6(9)5-1-3-8-4-2-5/h2*3-7,9H,2H2,1H3,(H,11,12);2*1-4H,(H2,7,9)/t9-;;;/m0.../s1
InChIKeyKRBWHQNIWZXXAW-DXYFNVQQSA-N
XLogP4.89
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 54.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3,5-Di(Pyridin-4-Yl)benzoic Acid
CID 46316420
3-[3-(2-Benzoylamino-ethyl)-5-pyridin-3-ylmethyl-phenyl]-propionic acid
CID 10500482
(4-Benzyl-4-hydroxypiperidin-1-yl)(5-methyl-2-(pyridin-4-yl)phenyl)methanone
CID 86680843
3-(4-Piperidin-4-ylphenyl)-5-(pyridine-4-carbonylamino)benzoic acid
CID 155564566
3-[4-[(N-pentanoylanilino)methyl]phenyl]pyridine-4-carboxylic acid
CID 162648232
methyl 4-[[[3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzoyl]amino]methyl]piperidine-1-carboxylate
CID 139400391
2'-[(Pyridin-3-ylmethyl)carbamoyl]biphenyl-2-carboxylic acid
CID 759757
2-[4-[4-(5-Carbamoyl-3-pyridinyl)phenyl]cyclohexyl]acetic acid
CID 57992122
(4-Benzyl-4-hydroxypiperidin-1-yl)-(2-methyl-6-pyridin-4-ylphenyl)methanone
CID 89491739
(4-Benzyl-4-hydroxypiperidin-1-yl)-(4-methyl-2-pyridin-4-ylphenyl)methanone
CID 89491774
(4-Benzyl-4-hydroxypiperidin-1-yl)(2-(pyridin-4-yl)phenyl)methanone
CID 89491779
(4-Benzyl-4-hydroxypiperidin-1-yl)-(5-fluoro-2-pyridin-4-ylphenyl)methanone
CID 89491819

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)?
The IUPAC name of bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide) (CID 139063889) is bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide).
What is the SMILES notation for bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)?
The canonical SMILES for bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide) is CCC(C(=O)O)c1ccccc1.CC[C@H](C(=O)O)c1ccccc1.NC(=O)c1ccncc1.NC(=O)c1ccncc1.
What is the InChIKey of bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)?
The InChIKey is KRBWHQNIWZXXAW-DXYFNVQQSA-N. The full InChI is InChI=1S/2C10H12O2.2C6H6N2O/c2*1-2-9(10(11)12)8-6-4-3-5-7-8;2*7-6(9)5-1-3-8-4-2-5/h2*3-7,9H,2H2,1H3,(H,11,12);2*1-4H,(H2,7,9)/t9-;;;/m0.../s1.
What are the key properties of bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide)?
bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide) has a molecular weight of 572.66 g/mol, XLogP of 4.89, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((2S)-2-phenylbutanoic acid);bis(pyridine-4-carboxamide) is sourced from PubChem (CID 139063889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).