6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate

C47H57N3O10P2 — CID 102255849

IUPAC6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate
SMILESO=C(NCCCCCCOP(=O)(O)OCC(c1ccccc1)c1ccccc1)c1cccc(C(=O)NCCCCCCOP(=O)(O)OCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C47H57N3O10P2/c51-46(48-32-17-1-3-19-34-57-61(53,54)59-36-42(38-22-9-5-10-23-38)39-24-11-6-12-25-39)44-30-21-31-45(50-44)47(52)49-33-18-2-4-20-35-58-62(55,56)60-37-43(40-26-13-7-14-27-40)41-28-15-8-16-29-41/h5-16,21-31,42-43H,1-4,17-20,32-37H2,(H,48,51)(H,49,52)(H,53,54)(H,55,56)
InChIKeyZIKQNLGVPXFIOQ-UHFFFAOYSA-N
MW885.93 g/mol
LogP9.59
Rot. Bonds28

About 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate

6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate (PubChem CID 102255849) has the molecular formula C47H57N3O10P2 and a molecular weight of 885.93 g/mol. Its IUPAC name is 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate.

Molecular Properties

Compound Name6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate
PubChem CID102255849
Molecular FormulaC47H57N3O10P2
Molecular Weight885.93 g/mol
Exact Mass885.35
IUPAC Name6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate
SMILESO=C(NCCCCCCOP(=O)(O)OCC(c1ccccc1)c1ccccc1)c1cccc(C(=O)NCCCCCCOP(=O)(O)OCC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C47H57N3O10P2/c51-46(48-32-17-1-3-19-34-57-61(53,54)59-36-42(38-22-9-5-10-23-38)39-24-11-6-12-25-39)44-30-21-31-45(50-44)47(52)49-33-18-2-4-20-35-58-62(55,56)60-37-43(40-26-13-7-14-27-40)41-28-15-8-16-29-41/h5-16,21-31,42-43H,1-4,17-20,32-37H2,(H,48,51)(H,49,52)(H,53,54)(H,55,56)
InChIKeyZIKQNLGVPXFIOQ-UHFFFAOYSA-N
XLogP9.59
TPSA182.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.93
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-N,6-N-didecylpyridine-2,6-dicarboxamide
CID 4564479
6-amino-N-(4-methoxybutyl)pyridine-2-carboxamide
CID 62238827
2-N,6-N-bis[3-(2-octyldodecoxy)propyl]pyridine-2,6-dicarboxamide
CID 46200144
6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid
CID 104764713
6,6-diphenylhexyl dihydrogen phosphate
CID 139923067
6-chloro-N-(5-hydroxypentyl)pyridine-2-carboxamide
CID 107317157
7-[(6-fluoropyridine-2-carbonyl)amino]heptanoic acid
CID 113323237
6-(5,5,5-trifluoropentylcarbamoyl)pyridine-2-carboxylic acid
CID 115521722
N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
N-(5-iodopentyl)-6-methylpyridine-2-carboxamide
CID 107322243
6-N-(3-butan-2-yloxypropyl)-2-N-(3-hydroxypropyl)pyridine-2,6-dicarboxamide
CID 142043508
N-(5-amino-5-oxopentyl)-6-(methylamino)pyridine-2-carboxamide
CID 114162803

Frequently Asked Questions

What is the IUPAC name of 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate?
The IUPAC name of 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate (CID 102255849) is 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate.
What is the SMILES notation for 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate?
The canonical SMILES for 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate is O=C(NCCCCCCOP(=O)(O)OCC(c1ccccc1)c1ccccc1)c1cccc(C(=O)NCCCCCCOP(=O)(O)OCC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate?
The InChIKey is ZIKQNLGVPXFIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57N3O10P2/c51-46(48-32-17-1-3-19-34-57-61(53,54)59-36-42(38-22-9-5-10-23-38)39-24-11-6-12-25-39)44-30-21-31-45(50-44)47(52)49-33-18-2-4-20-35-58-62(55,56)60-37-43(40-26-13-7-14-27-40)41-28-15-8-16-29-41/h5-16,21-31,42-43H,1-4,17-20,32-37H2,(H,48,51)(H,49,52)(H,53,54)(H,55,56).
What are the key properties of 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate?
6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate has a molecular weight of 885.93 g/mol, XLogP of 9.59, 28 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[6-[2,2-diphenylethoxy(hydroxy)phosphoryl]oxyhexylcarbamoyl]pyridine-2-carbonyl]amino]hexyl 2,2-diphenylethyl hydrogen phosphate is sourced from PubChem (CID 102255849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).