N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide

C33H55N5O5 — CID 155694639

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2
InChIInChI=1S/C33H55N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-29(40)27(25-39)35-30(41)21-18-16-19-24-34-26-22-23-28(38(42)43)32-31(26)36-33(2,3)37-32/h17,20,22-23,27,29,34,39-40H,4-16,18-19,21,24-25H2,1-3H3,(H,35,41)/b20-17+/t27-,29+/m0/s1
InChIKeyVWVMKZMGBDIKTI-AIRUBJGYSA-N
MW601.83 g/mol
LogP5.65
Rot. Bonds24

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide (PubChem CID 155694639) has the molecular formula C33H55N5O5 and a molecular weight of 601.83 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide
PubChem CID155694639
Molecular FormulaC33H55N5O5
Molecular Weight601.83 g/mol
Exact Mass601.42
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2
InChIInChI=1S/C33H55N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-29(40)27(25-39)35-30(41)21-18-16-19-24-34-26-22-23-28(38(42)43)32-31(26)36-33(2,3)37-32/h17,20,22-23,27,29,34,39-40H,4-16,18-19,21,24-25H2,1-3H3,(H,35,41)/b20-17+/t27-,29+/m0/s1
InChIKeyVWVMKZMGBDIKTI-AIRUBJGYSA-N
XLogP5.65
TPSA149.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.83
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-dihydroxydodec-4-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 102012507
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
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
(19Z,22Z)-N-[(E)-1,3-dihydroxydocos-4-en-2-yl]tetratriaconta-19,22-dienamide
CID 138251811
(11Z,14Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]hexacosa-11,14-dienamide
CID 138217046
(21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide
CID 138197839
(11Z,14Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]icosa-11,14-dienamide
CID 138284729
(17Z,20Z)-N-[(E)-1,3-dihydroxyoctacos-4-en-2-yl]dotriaconta-17,20-dienamide
CID 138315723
(21Z,24Z)-N-[(E)-1,3-dihydroxytetracos-4-en-2-yl]dotetraconta-21,24-dienamide
CID 138216008

Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide (CID 155694639) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2c1=NC(C)(C)N=2.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide?
The InChIKey is VWVMKZMGBDIKTI-AIRUBJGYSA-N. The full InChI is InChI=1S/C33H55N5O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-20-29(40)27(25-39)35-30(41)21-18-16-19-24-34-26-22-23-28(38(42)43)32-31(26)36-33(2,3)37-32/h17,20,22-23,27,29,34,39-40H,4-16,18-19,21,24-25H2,1-3H3,(H,35,41)/b20-17+/t27-,29+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide has a molecular weight of 601.83 g/mol, XLogP of 5.65, 24 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-6-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide is sourced from PubChem (CID 155694639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).