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Chemical ID: 5889537
Chemical ID:
5889537
Name [?]:
5-(cyclohexylcarbamoylamino)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-isobutyl-benzamide
SMILES [?]:
CC(C)CNC(=O)c1cc(ccc1N2CCc3ccccc3C2)NC(=O)NC4CCCCC4
InChi [?]:
InChI=1/C27H36N4O2/c1-19(2)17-28-26(32)24-16-23(30-27(33)29-22-10-4-3-5-11-22)12-13-25(24)31-15-14-20-8-6-7-9-21(20)18-31/h6-9,12-13,16,19,22H,3-5,10-11,14-15,17-18H2,1-2H3,(H,28,32)(H2,29,30,33)
InChi Info:
AuxInfo=1/1/N:1,3,31,30,32,19,20,18,21,29,33,11,12,16,15,9,4,23,2,17,22,28,10,8,13,6,25,5,27,24,14,7,26/E:(1,2)(4,5)(10,11)/rA:33cCCCCNCOCCCCCCNCCCCCCCCCNCONCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;s17;d18;s19;d20;d17s21;s14s22;s10;s24;d25;s25;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36N4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8386 |
Area: | 710.635 |
Solvation: | -3.92727 |
Coulombic: | -63.6115 |
Bond Count [?]
All: | 36 |
Single: | 28 |
Double: | 8 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.6 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.07 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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