Chemical ID: 5889537

CC(C)CNC(=O)c1cc(ccc1N2CCc3ccccc3C2)NC(=O)NC4CCCCC4
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

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Experimental Annotations

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Descriptor Annotations

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