Chemical ID: 5914596

CCCCCC(=O)N(CC(C)C)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2
Chemical ID:
5914596
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-isobutyl-hexanamide
SMILES [?]:
CCCCCC(=O)N(CC(C)C)CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2
InChi [?]:
InChI=1/C27H40N2O4S/c1-6-7-8-11-26(30)29(18-21(2)3)20-27(31)28(19-23-10-9-16-34-23)15-14-22-12-13-24(32-4)25(17-22)33-5/h9-10,12-13,16-17,21H,6-8,11,14-15,18-20H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,11,12,28,26,2,3,4,32,31,5,20,21,18,17,33,24,9,29,13,10,19,30,22,23,6,14,16,8,7,15,27,25,34/E:(2,3)/rA:34nCCCCCCONCCCCCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s10;s8;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s22;s27;s16;s29;d30;s31;d32;s30s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H40N2O4S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.3535
Area:785.221
Solvation:-7.27704
Coulombic:-48.5152
Bond Count [?]
All:35
Single:28
Double:7
Rotors:17
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:488.684
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:4.41
LogP (Chemaxon):4.38

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