N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

C24H37N5O6 — CID 102012507

IUPACN-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C24H37N5O6/c1-2-3-4-5-6-7-9-12-21(31)19(17-30)26-22(32)13-10-8-11-16-25-18-14-15-20(29(33)34)24-23(18)27-35-28-24/h9,12,14-15,19,21,25,30-31H,2-8,10-11,13,16-17H2,1H3,(H,26,32)/b12-9+/t19-,21-/m0/s1
InChIKeyBBYZKYVZWHVZEG-HZXPXBNSSA-N
MW491.59 g/mol
LogP3.86
Rot. Bonds18

About N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide

N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (PubChem CID 102012507) has the molecular formula C24H37N5O6 and a molecular weight of 491.59 g/mol. Its IUPAC name is N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
PubChem CID102012507
Molecular FormulaC24H37N5O6
Molecular Weight491.59 g/mol
Exact Mass491.27
IUPAC NameN-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
SMILESCCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12
InChIInChI=1S/C24H37N5O6/c1-2-3-4-5-6-7-9-12-21(31)19(17-30)26-22(32)13-10-8-11-16-25-18-14-15-20(29(33)34)24-23(18)27-35-28-24/h9,12,14-15,19,21,25,30-31H,2-8,10-11,13,16-17H2,1H3,(H,26,32)/b12-9+/t19-,21-/m0/s1
InChIKeyBBYZKYVZWHVZEG-HZXPXBNSSA-N
XLogP3.86
TPSA163.65 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E,2S,3S)-1,3-dihydroxy-14-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]tetradec-4-en-2-yl]hexadecanamide
CID 118549113
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-5-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]pentanamide
CID 24780115
N-[(2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 170919722
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide
CID 164771349
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 71311688
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide
CID 155694639
2-[hydroxy-[(E,2S,3R)-3-hydroxy-2-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]octadec-4-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 6540672
2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
CID 155885727
2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid;N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanamide;6-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]hexanoic acid
CID 165094477
N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 102012511
N-[(E,2S,3R)-7-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-1,3-dihydroxyhept-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 72702731
(19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide
CID 138251811

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The IUPAC name of N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide (CID 102012507) is N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide.
What is the SMILES notation for N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The canonical SMILES for N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is CCCCCCC/C=C/[C@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2nonc12.
What is the InChIKey of N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
The InChIKey is BBYZKYVZWHVZEG-HZXPXBNSSA-N. The full InChI is InChI=1S/C24H37N5O6/c1-2-3-4-5-6-7-9-12-21(31)19(17-30)26-22(32)13-10-8-11-16-25-18-14-15-20(29(33)34)24-23(18)27-35-28-24/h9,12,14-15,19,21,25,30-31H,2-8,10-11,13,16-17H2,1H3,(H,26,32)/b12-9+/t19-,21-/m0/s1.
What are the key properties of N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide?
N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide has a molecular weight of 491.59 g/mol, XLogP of 3.86, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3S)-1,3-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide is sourced from PubChem (CID 102012507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).