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Chemical ID: 5883230
Chemical ID:
5883230
Name [?]:
2-(1-adamantylcarbamoyl-isobutyl-amino)-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)NC34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C31H45N5O3/c1-20(2)18-35(29(38)33-31-15-21-11-22(16-31)13-23(12-21)17-31)19-28(37)32-27-14-26(30(3,4)5)34-36(27)24-7-9-25(39-6)10-8-24/h7-10,14,20-23H,11-13,15-19H2,1-6H3,(H,32,37)(H,33,38)
InChi Info:
AuxInfo=1/1/N:1,3,24,25,26,22,16,20,17,19,33,36,38,11,35,31,39,4,6,2,34,32,37,15,18,12,10,7,27,23,30,9,29,13,5,14,8,28,21/E:(1,2)(3,4,5)(7,8)(9,10)(11,12,13)(15,16,17)(21,22,23)/rA:39nCCCCNCCONCCCNNCCCCCCOCCCCCCONCCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s21;s12;s23;s23;s23;s5;d27;s27;s29;s30;s31;s32;s33;s30s34;s34;s36;s32s37;s30s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H45N5O3 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.1057 |
Area: | 796.548 |
Solvation: | -4.80798 |
Coulombic: | -64.585 |
Bond Count [?]
All: | 43 |
Single: | 36 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 535.721 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.62 |
LogP (Chemaxon): | 5.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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