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Chemical ID: 5997992
Chemical ID:
5997992
Name [?]:
N-isobutyl-2-[4-oxo-1-phenyl-8-(2-phenylbutanoyl)-1,3,8-triazaspiro[4.5]dec-3-yl]-acetamide
SMILES [?]:
CCC(c1ccccc1)C(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NCC(C)C
InChi [?]:
InChI=1/C29H38N4O3/c1-4-25(23-11-7-5-8-12-23)27(35)31-17-15-29(16-18-31)28(36)32(20-26(34)30-19-22(2)3)21-33(29)24-13-9-6-10-14-24/h5-14,22,25H,4,15-21H2,1-3H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,35,36,2,7,26,6,8,25,27,5,9,24,28,14,16,13,17,33,29,21,34,4,23,3,30,10,18,15,32,12,20,22,31,11,19/E:(2,3)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCCCCCCCCCONCCCCCCONCNCCCCCCCCONCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s15s21;s22;s23;d24;s25;d26;d23s27;s20;s29;d30;s30;s32;s33;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.7558 |
Area: | 718.971 |
Solvation: | -5.21842 |
Coulombic: | -63.4802 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 490.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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