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Chemical ID: 3982141
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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