[(1~4~E,3~3~E)-1~4~,3~3~-BIS[(AMINOACETYL)IMINO]-1~2~,3~2~-DIMETHYL[3~2~,3~3~-DIHYDRO-1~1~,2~1~:2~3~,3~1~-TERPHENYL]-1~1~,1~3~(1~4~H)-DIYL]DICARBAMIC ACID (NON-PREFERRED NAME)

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00699655

Structure

InChI Key LOGNMBPMAMTFKP-UHFFFAOYSA-N
Smiles CC1C(C=CC=C1c1cccc(c1)C1(NC(O)=O)C=CC(=NC(=O)CN)C(NC(O)=O)=C1C)=NC(=O)CN
InChI
InChI=1S/C26H28N6O6/c1-14-18(7-4-8-19(14)29-21(33)12-27)16-5-3-6-17(11-16)26(32-25(37)38)10-9-20(30-22(34)13-28)23(15(26)2)31-24(35)36/h3-11,14,31-32H,12-13,27-28H2,1-2H3,(H,35,36)(H,37,38)

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H28N6O6
Molecular Weight 520.21
AlogP 1.7
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 209.56
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 207574-76-3
NORMAN SUSDAT
PubChem 53427833
ChemSpider 57504497.0
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