Chemical ID: 3970919

COc1ccc(cc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CCCCN)C(=O)O)Br
Chemical ID:
3970919
Name [?]:
6-(4-aminobutyl)-8-(5-bromo-2-methoxy-phenyl)-3-cyclohexyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
COc1ccc(cc1C2C3C(C(=O)N(C3=O)C4CCCCC4)C(N2)(CCCCN)C(=O)O)Br
InChi [?]:
InChI=1/C24H32BrN3O5/c1-33-17-10-9-14(25)13-16(17)20-18-19(24(27-20,23(31)32)11-5-6-12-26)22(30)28(21(18)29)15-7-3-2-4-8-15/h9-10,13,15,18-20,27H,2-8,11-12,26H2,1H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,26,27,18,22,5,4,25,28,7,6,17,8,3,10,11,9,15,12,30,23,33,29,24,14,16,13,31,32,2/E:(3,4)(7,8)(31,32)/rA:33cCOCCCCCCCCCCONCOCCCCCCCNCCCCNCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s12;s10s14;d15;s14;s17;s18;s19;s20;s17s21;s11;s9s23;s23;s25;s26;s27;s28;s23;d30;s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H32BrN3O5
All Atoms:33
Heavy Atoms:33
Chiral Atoms:4
ZAP Information [?]
Total:11.4124
Area:678.518
Solvation:-5.55054
Coulombic:-78.1915
Bond Count [?]
All:36
Single:30
Double:6
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:522.432
H-Bond Donors:4
H-Bond Acceptors:8
XLogP:2.14
LogP (Chemaxon):-0.77

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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