Chemical ID: 3982141

CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C(C)CC)C(=O)O)c4ccc(cc4)Br)CC
Chemical ID:
3982141
Name [?]:
2-(4-bromophenyl)-7-(2,6-diethylphenyl)-6,8-dioxo-4-sec-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1cccc(c1N2C(=O)C3C(NC(C3C2=O)(C(C)CC)C(=O)O)c4ccc(cc4)Br)CC
InChi [?]:
InChI=1/C27H31BrN2O4/c1-5-15(4)27(26(33)34)21-20(22(29-27)18-11-13-19(28)14-12-18)24(31)30(25(21)32)23-16(6-2)9-8-10-17(23)7-3/h8-15,20-22,29H,5-7H2,1-4H3,(H,33,34)
InChi Info:
AuxInfo=1/1/N:22,1,34,20,21,2,33,5,4,6,27,31,28,30,19,3,7,26,29,12,16,13,8,10,17,23,15,32,14,9,11,18,24,25/E:(2,3)(6,7)(9,10)(11,12)(13,14)(16,17)(33,34)/rA:34cCCCCCCCCNCOCCNCCCOCCCCCOOCCCCCCBrCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s19;s21;s15;d23;s23;s13;s26;d27;s28;d29;d26s30;s29;s7;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H31BrN2O4
All Atoms:34
Heavy Atoms:34
Chiral Atoms:5
ZAP Information [?]
Total:11.3042
Area:634.881
Solvation:-4.56787
Coulombic:-60.8711
Bond Count [?]
All:37
Single:28
Double:9
Rotors:7
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:527.45
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.69
LogP (Chemaxon):3.42

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Descriptor Annotations

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