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Chemical ID: 3970901
Chemical ID:
3970901
Name [?]:
6-(5-bromo-2-methoxy-phenyl)-3-cyclohexyl-8-isobutyl-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CC(C)CC1(C2C(C(N1)c3cc(ccc3OC)Br)C(=O)N(C2=O)C4CCCCC4)C(=O)O
InChi [?]:
InChI=1/C24H31BrN2O5/c1-13(2)12-24(23(30)31)19-18(20(26-24)16-11-14(25)9-10-17(16)32-3)21(28)27(22(19)29)15-7-5-4-6-8-15/h9-11,13,15,18-20,26H,4-8,12H2,1-3H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,17,27,26,28,25,29,13,14,11,4,2,12,24,10,15,7,6,8,19,22,30,5,18,9,21,20,23,31,32,16/E:(1,2)(5,6)(7,8)(30,31)/rA:32cCCCCCCCCNCCCCCCOCBrCONCOCCCCCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s16;s12;s7;d19;s19;s6s21;d22;s21;s24;s25;s26;s27;s24s28;s5;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H31BrN2O5 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 10.0066 |
Area: | 585.393 |
Solvation: | -4.62821 |
Coulombic: | -67.8503 |
Bond Count [?]
All: | 35 |
Single: | 29 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 507.417 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.7 |
LogP (Chemaxon): | 1.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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