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Chemical ID: 5887293
Chemical ID:
5887293
Name [?]:
2-(1-adamantylcarbamoyl-isobutyl-amino)-N-[5-phenyl-2-(p-tolyl)pyrazol-3-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)c3ccccc3)NC(=O)CN(CC(C)C)C(=O)NC45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C33H41N5O2/c1-22(2)20-37(32(40)35-33-17-24-13-25(18-33)15-26(14-24)19-33)21-31(39)34-30-16-29(27-7-5-4-6-8-27)36-38(30)28-11-9-23(3)10-12-28/h4-12,16,22,24-26H,13-15,17-21H2,1-3H3,(H,34,39)(H,35,40)
InChi Info:
AuxInfo=1/1/N:26,27,1,16,15,17,14,18,3,7,4,6,34,37,39,10,36,32,40,24,22,25,2,35,33,38,13,5,11,9,20,28,31,19,30,12,23,8,21,29/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14,15)(17,18,19)(24,25,26)/rA:40nCCCCCCCNCCCNCCCCCCNCOCNCCCCCONCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s9;s19;d20;s20;s22;s23;s24;s25;s25;s23;d28;s28;s30;s31;s32;s33;s34;s31s35;s35;s37;s33s38;s31s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H41N5O2 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.3777 |
Area: | 803.999 |
Solvation: | -3.72229 |
Coulombic: | -59.58 |
Bond Count [?]
All: | 45 |
Single: | 35 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 539.711 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 7.11 |
LogP (Chemaxon): | 5.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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