Chemical ID: 3978778

CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4cc(c(c(c4)Br)OC)OC
Chemical ID:
3978778
Name [?]:
2-(3-bromo-4,5-dimethoxy-phenyl)-7-(4-ethylphenyl)-4-methyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4cc(c(c(c4)Br)OC)OC
InChi [?]:
InChI=1/C24H25BrN2O6/c1-5-12-6-8-14(9-7-12)27-21(28)17-18(22(27)29)24(2,23(30)31)26-19(17)13-10-15(25)20(33-4)16(11-13)32-3/h6-11,17-19,26H,5H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,19,33,31,2,4,8,5,7,28,24,3,23,6,27,25,12,16,13,26,10,17,20,15,29,14,9,11,18,21,22,32,30/E:(6,7)(8,9)(30,31)/rA:33cCCCCCCCCNCOCCNCCCOCCOOCCCCCCBrOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s15;d20;s20;s13;s23;d24;s25;d26;d23s27;s27;s26;s30;s25;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H25BrN2O6
All Atoms:33
Heavy Atoms:33
Chiral Atoms:4
ZAP Information [?]
Total:9.26159
Area:663.684
Solvation:-7.33051
Coulombic:-72.9747
Bond Count [?]
All:36
Single:27
Double:9
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:517.369
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:2.55
LogP (Chemaxon):0.78

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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