Chemical ID: 5999334

CCc1ccc(cc1)NC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NC(C)CC
Chemical ID:
5999334
Name [?]:
N-(4-ethylphenyl)-4-oxo-1-phenyl-3-(sec-butylcarbamoylmethyl)-1,3,8-triazaspiro[4.5]decane-8-carboxamide
SMILES [?]:
CCc1ccc(cc1)NC(=O)N2CCC3(CC2)C(=O)N(CN3c4ccccc4)CC(=O)NC(C)CC
InChi [?]:
InChI=1/C28H37N5O3/c1-4-21(3)29-25(34)19-32-20-33(24-9-7-6-8-10-24)28(26(32)35)15-17-31(18-16-28)27(36)30-23-13-11-22(5-2)12-14-23/h6-14,21H,4-5,15-20H2,1-3H3,(H,29,34)(H,30,36)
InChi Info:
AuxInfo=1/1/N:36,1,34,35,2,26,25,27,24,28,4,8,5,7,14,16,13,17,29,21,33,3,6,23,30,18,10,15,32,9,12,20,22,31,19,11/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:36cCCCCCCCCNCONCCCCCCONCNCCCCCCCCONCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s15s21;s22;s23;d24;s25;d26;d23s27;s20;s29;d30;s30;s32;s33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H37N5O3
All Atoms:36
Heavy Atoms:36
Chiral Atoms:2
ZAP Information [?]
Total:13.6775
Area:747.587
Solvation:-5.01215
Coulombic:-76.0513
Bond Count [?]
All:39
Single:30
Double:9
Rotors:10
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:491.625
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:3.93
LogP (Chemaxon):4.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue