Chemical ID: 3981970

CCC(C)C1(C2C(C(N1)c3cc(ccc3O)Br)C(=O)N(C2=O)Cc4ccccc4)C(=O)O
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

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