Chemical ID: 3970901

CC(C)CC1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)C4CCCCC4)C(=O)O
Chemical ID:
3970901
Name [?]:
6-(5-bromo-2-methoxy-phenyl)-3-cyclohexyl-8-isobutyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)C4CCCCC4)C(=O)O
InChi [?]:
InChI=1/C24H31BrN2O5/c1-13(2)12-24(23(30)31)19-18(20(26-24)16-11-14(25)9-10-17(16)32-3)21(28)27(22(19)29)15-7-5-4-6-8-15/h9-11,13,15,18-20,26H,4-8,12H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,17,27,26,28,25,29,13,14,11,4,2,12,24,10,15,7,6,8,19,22,30,5,18,9,21,20,23,31,32,16/E:(1,2)(5,6)(7,8)(30,31)/rA:32cCCCCCCCCNCCCCCCOCBrCONCOCCCCCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s16;s12;s7;d19;s19;s6s21;d22;s21;s24;s25;s26;s27;s24s28;s5;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C24H31BrN2O5
All Atoms:32
Heavy Atoms:32
Chiral Atoms:4
ZAP Information [?]
Total:10.0066
Area:585.393
Solvation:-4.62821
Coulombic:-67.8503
Bond Count [?]
All:35
Single:29
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:507.417
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.7
LogP (Chemaxon):1.27

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Descriptor Annotations

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