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Chemical ID: 3981970
Chemical ID:
3981970
Name [?]:
3-benzyl-6-(5-bromo-2-hydroxy-phenyl)-2,4-dioxo-8-sec-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC(C)C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)Cc4ccccc4)C(=O)O
InChi [?]:
InChI=1/C24H25BrN2O5/c1-3-13(2)24(23(31)32)19-18(20(26-24)16-11-15(25)9-10-17(16)28)21(29)27(22(19)30)12-14-7-5-4-6-8-14/h4-11,13,18-20,26,28H,3,12H2,1-2H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,4,2,27,26,28,25,29,13,14,11,23,3,24,12,10,15,7,6,8,18,21,30,5,17,9,20,16,19,22,31,32/E:(5,6)(7,8)(31,32)/rA:32cCCCCCCCCNCCCCCCOBrCONCOCCCCCCCCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s12;s7;d18;s18;s6s20;d21;s20;s23;s24;d25;s26;d27;d24s28;s5;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 8.95519 |
Area: | 538.086 |
Solvation: | -4.49697 |
Coulombic: | -77.5128 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 501.37 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.05 |
LogP (Chemaxon): | 1.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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