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Chemical ID: 5813934
Chemical ID:
5813934
Name [?]:
3-(4-bromophenyl)-6-(2-hydroxy-5-methoxy-phenyl)-8-isobutyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3cc(ccc3O)OC)C(=O)N(C2=O)c4ccc(cc4)Br)C(=O)O
InChi [?]:
InChI=1/C24H25BrN2O6/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-15(33-3)8-9-17(16)28)21(29)27(22(19)30)14-6-4-13(25)5-7-14/h4-10,12,18-20,26,28H,11H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,3,18,26,28,25,29,13,14,11,4,2,27,24,12,10,15,7,6,8,19,22,31,5,30,9,21,16,20,23,32,33,17/E:(1,2)(4,5)(6,7)(31,32)/rA:33cCCCCCCCCNCCCCCCOOCCONCOCCCCCCBrCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s12;s17;s7;d19;s19;s6s21;d22;s21;s24;d25;s26;d27;d24s28;s27;s5;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.70361 |
Area: | 605.949 |
Solvation: | -6.4451 |
Coulombic: | -81.8077 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 517.369 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 8 |
XLogP: | 3.03 |
LogP (Chemaxon): | 1.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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