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Chemical ID: 3981498
Chemical ID:
3981498
Name [?]:
2-(5-bromo-2-hydroxy-phenyl)-6,8-dioxo-7-tert-butyl-4-(3-ureidopropyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CC(C)(C)N1C(=O)C2C(NC(C2C1=O)(CCCNC(=O)N)C(=O)O)c3cc(ccc3O)Br
InChi [?]:
InChI=1/C21H27BrN4O6/c1-20(2,3)26-16(28)13-14(17(26)29)21(18(30)31,7-4-8-24-19(23)32)25-15(13)11-9-10(22)5-6-12(11)27/h5-6,9,13-15,25,27H,4,7-8H2,1-3H3,(H,30,31)(H3,23,24,32)
InChi Info:
AuxInfo=1/1/N:1,3,4,16,28,29,15,17,26,27,25,30,8,12,9,6,13,22,19,2,11,32,21,18,10,5,31,7,14,23,24,20/E:(1,2,3)(30,31)/rA:32cCCCCNCOCCNCCCOCCCNCONCOOCCCCCCOBr/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s16;s17;s18;d19;s19;s11;d22;s22;s9;s25;d26;s27;d28;d25s29;s30;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27BrN4O6 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.97057 |
Area: | 640.898 |
Solvation: | -6.05188 |
Coulombic: | -112.315 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 511.366 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 10 |
XLogP: | 0.33 |
LogP (Chemaxon): | -1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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