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Chemical ID: 5882321
Chemical ID:
5882321
Name [?]:
N-isobutyl-3,5,5-trimethyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]hexanamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(CC(C)C)C(=O)CC(C)CC(C)(C)C
InChi [?]:
InChI=1/C29H46N4O2/c1-20(2)18-32(27(35)15-22(4)17-28(5,6)7)19-26(34)30-25-16-24(29(8,9)10)31-33(25)23-13-11-21(3)12-14-23/h11-14,16,20,22H,15,17-19H2,1-10H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:24,25,1,30,33,34,35,14,15,16,3,7,4,6,28,10,31,22,20,23,2,29,5,11,9,18,26,32,13,17,12,21,8,19,27/E:(1,2)(5,6,7)(8,9,10)(11,12)(13,14)/rA:35cCCCCCCCNCCCNCCCCNCOCNCCCCCOCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s23;s23;s21;d26;s26;s28;s29;s29;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H46N4O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.8038 |
Area: | 780.557 |
Solvation: | -3.71016 |
Coulombic: | -44.252 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 482.701 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.21 |
LogP (Chemaxon): | 7.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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