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

C51H72N14O13Se3 — CID 165094477

IUPAC2-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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12.NC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O.O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12
InChIInChI=1S/C30H49N5O5Se.C12H14N4O4Se.C9H9N5O4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30;17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12;10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38);5-6,13H,1-4,7H2,(H,17,18);1-2,4,11H,3,10H2,(H,15,16)/b18-15+;;/t25-,27+;;/m0../s1
InChIKeyXGLGJGHSKVFMPE-OCILQRLKSA-N
MW1326.10 g/mol
LogP6.73
Rot. Bonds37

About 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

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 (PubChem CID 165094477) has the molecular formula C51H72N14O13Se3 and a molecular weight of 1326.10 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID165094477
Molecular FormulaC51H72N14O13Se3
Molecular Weight1326.10 g/mol
Exact Mass1328.29
IUPAC Name2-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
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12.NC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O.O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12
InChIInChI=1S/C30H49N5O5Se.C12H14N4O4Se.C9H9N5O4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30;17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12;10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38);5-6,13H,1-4,7H2,(H,17,18);1-2,4,11H,3,10H2,(H,15,16)/b18-15+;;/t25-,27+;;/m0../s1
InChIKeyXGLGJGHSKVFMPE-OCILQRLKSA-N
XLogP6.73
TPSA413.03 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds37
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.10
LogP ≤ 56.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[(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-[(2,2-dimethyl-7-nitrobenzimidazol-4-yl)amino]hexanamide
CID 155694639
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 71311688
2-amino-18-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]octadec-4-ene-1,3-diol
CID 155885727
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
(21Z,24Z)-N-[(E)-1,3-dihydroxyicos-4-en-2-yl]hexatriaconta-21,24-dienamide
CID 138197839
(15Z,18Z)-N-[(E)-1,3-dihydroxytetradec-4-en-2-yl]triaconta-15,18-dienamide
CID 138137778
(11Z,14Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]icosa-11,14-dienamide
CID 138284729

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12.NC(CNc1ccc([N+](=O)[O-])c2n[se]nc12)C(=O)O.O=C(O)CCCCCNc1ccc([N+](=O)[O-])c2n[se]nc12.
What is the InChIKey of 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?
The InChIKey is XGLGJGHSKVFMPE-OCILQRLKSA-N. The full InChI is InChI=1S/C30H49N5O5Se.C12H14N4O4Se.C9H9N5O4Se/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-27(37)25(23-36)32-28(38)19-16-14-17-22-31-24-20-21-26(35(39)40)30-29(24)33-41-34-30;17-10(18)4-2-1-3-7-13-8-5-6-9(16(19)20)12-11(8)14-21-15-12;10-4(9(15)16)3-11-5-1-2-6(14(17)18)8-7(5)12-19-13-8/h15,18,20-21,25,27,31,36-37H,2-14,16-17,19,22-23H2,1H3,(H,32,38);5-6,13H,1-4,7H2,(H,17,18);1-2,4,11H,3,10H2,(H,15,16)/b18-15+;;/t25-,27+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 1326.10 g/mol, XLogP of 6.73, 37 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165094477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).