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Chemical ID: 3979856
Chemical ID:
3979856
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-(cyclohexylmethyl)-6,8-dioxo-7-tert-butyl-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CC3CCCCC3)C(=O)O)c4cc(ccc4OC)Br
InChi [?]:
InChI=1/C25H33BrN2O5/c1-24(2,3)28-21(29)18-19(22(28)30)25(23(31)32,13-14-8-6-5-7-9-14)27-20(18)16-12-15(26)10-11-17(16)33-4/h10-12,14,18-20,27H,5-9,13H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,3,4,32,19,18,20,17,21,28,29,26,15,16,27,25,30,8,12,9,6,13,22,2,11,33,10,5,7,14,23,24,31/E:(1,2,3)(6,7)(8,9)(31,32)/rA:33cCCCCNCOCCNCCCOCCCCCCCCOOCCCCCCOCBr/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;s17;s18;s19;s16s20;s11;d22;s22;s9;s25;d26;s27;d28;d25s29;s30;s31;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H33BrN2O5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.8876 |
Area: | 623.754 |
Solvation: | -4.70623 |
Coulombic: | -67.0962 |
Bond Count [?]
All: | 36 |
Single: | 30 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 521.444 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 4.54 |
LogP (Chemaxon): | 1.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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