Chemical ID: 3972267

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4ccccc4O)CC
Chemical ID:
3972267
Name [?]:
7-(2,6-diethylphenyl)-2-(2-hydroxyphenyl)-4-methyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4ccccc4O)CC
InChi [?]:
InChI=1/C24H26N2O5/c1-4-13-9-8-10-14(5-2)20(13)26-21(28)17-18(22(26)29)24(3,23(30)31)25-19(17)15-11-6-7-12-16(15)27/h6-12,17-19,25,27H,4-5H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,31,19,2,30,25,26,5,4,6,24,27,3,7,23,28,12,16,13,8,10,17,20,15,14,9,29,11,18,21,22/E:(1,2)(4,5)(9,10)(13,14)(30,31)/rA:31cCCCCCCCCNCOCCNCCCOCCOOCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s15;d20;s20;s13;s23;d24;s25;d26;d23s27;s28;s7;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H26N2O5
All Atoms:31
Heavy Atoms:31
Chiral Atoms:4
ZAP Information [?]
Total:8.64236
Area:556.27
Solvation:-5.26438
Coulombic:-75.3005
Bond Count [?]
All:34
Single:25
Double:9
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:422.474
H-Bond Donors:3
H-Bond Acceptors:7
XLogP:2.26
LogP (Chemaxon):1.07

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Experimental Annotations

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Descriptor Annotations

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