N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide

C51H74N2O4 — CID 67534057

IUPACN,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide
SMILESCCCCCCC(O)(CCCCCC)[C@@H](NC(=O)CC(=O)N[C@@H](c1cccc2ccccc12)C(O)(CCCCCC)CCCCCC)c1cccc2ccccc12
InChIInChI=1S/C51H74N2O4/c1-5-9-13-21-35-50(56,36-22-14-10-6-2)48(44-33-25-29-40-27-17-19-31-42(40)44)52-46(54)39-47(55)53-49(45-34-26-30-41-28-18-20-32-43(41)45)51(57,37-23-15-11-7-3)38-24-16-12-8-4/h17-20,25-34,48-49,56-57H,5-16,21-24,35-39H2,1-4H3,(H,52,54)(H,53,55)/t48-,49-/m0/s1
InChIKeyHLJIXXWVKGUXSL-GTMCEHENSA-N
MW779.16 g/mol
LogP12.74
Rot. Bonds28

About N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide

N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide (PubChem CID 67534057) has the molecular formula C51H74N2O4 and a molecular weight of 779.16 g/mol. Its IUPAC name is N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide
PubChem CID67534057
Molecular FormulaC51H74N2O4
Molecular Weight779.16 g/mol
Exact Mass778.56
IUPAC NameN,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide
SMILESCCCCCCC(O)(CCCCCC)[C@@H](NC(=O)CC(=O)N[C@@H](c1cccc2ccccc12)C(O)(CCCCCC)CCCCCC)c1cccc2ccccc12
InChIInChI=1S/C51H74N2O4/c1-5-9-13-21-35-50(56,36-22-14-10-6-2)48(44-33-25-29-40-27-17-19-31-42(40)44)52-46(54)39-47(55)53-49(45-34-26-30-41-28-18-20-32-43(41)45)51(57,37-23-15-11-7-3)38-24-16-12-8-4/h17-20,25-34,48-49,56-57H,5-16,21-24,35-39H2,1-4H3,(H,52,54)(H,53,55)/t48-,49-/m0/s1
InChIKeyHLJIXXWVKGUXSL-GTMCEHENSA-N
XLogP12.74
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.16
LogP ≤ 512.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(1S)-2-hydroxy-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807861
N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160860
N,N'-bis[(1S)-2-hydroxy-3-(2-methylphenyl)-2-[(2-methylphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 66807729
N,N'-bis[(1S)-2-hydroxy-3-(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1-naphthalen-1-ylpropyl]propanediamide
CID 87160958
N,N'-bis[(1R)-2-hydroxy-1-naphthalen-1-yl-2,2-diphenylethyl]propanediamide
CID 69009990
N-(1-naphthalen-1-ylethyl)tetradecanamide
CID 86181225
N,N'-bis[2-hydroxy-2,2-bis(4-methoxyphenyl)-1-naphthalen-1-ylethyl]propanediamide
CID 23140891
2-naphthalen-1-yldodecanoic acid
CID 23333439
N,N'-bis(2-hydroxy-2-methyl-1-naphthalen-1-ylpropyl)-2,2-dimethylpropanediamide
CID 23140848
2,2-diethyl-N,N'-bis[(1S)-2-hydroxy-1-naphthalen-1-yl-3-naphthalen-2-yl-2-(naphthalen-2-ylmethyl)propyl]propanediamide
CID 87160809
N-[(1R)-1-naphthalen-1-ylnon-2-ynyl]acetamide
CID 11623711
1-N,1-N'-bis[(1S)-2-ethyl-2-hydroxy-1-naphthalen-1-ylbutyl]cyclohexane-1,1-dicarboxamide
CID 66807731

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide?
The IUPAC name of N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide (CID 67534057) is N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide.
What is the SMILES notation for N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide?
The canonical SMILES for N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide is CCCCCCC(O)(CCCCCC)[C@@H](NC(=O)CC(=O)N[C@@H](c1cccc2ccccc12)C(O)(CCCCCC)CCCCCC)c1cccc2ccccc12.
What is the InChIKey of N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide?
The InChIKey is HLJIXXWVKGUXSL-GTMCEHENSA-N. The full InChI is InChI=1S/C51H74N2O4/c1-5-9-13-21-35-50(56,36-22-14-10-6-2)48(44-33-25-29-40-27-17-19-31-42(40)44)52-46(54)39-47(55)53-49(45-34-26-30-41-28-18-20-32-43(41)45)51(57,37-23-15-11-7-3)38-24-16-12-8-4/h17-20,25-34,48-49,56-57H,5-16,21-24,35-39H2,1-4H3,(H,52,54)(H,53,55)/t48-,49-/m0/s1.
What are the key properties of N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide?
N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide has a molecular weight of 779.16 g/mol, XLogP of 12.74, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(1S)-2-hexyl-2-hydroxy-1-naphthalen-1-yloctyl]propanediamide is sourced from PubChem (CID 67534057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).