ChemDB: Chemical Search
Download
Chemical ID: 5914889
Chemical ID:
5914889
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-sec-butyl-cyclohexanecarboxamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCCCC3
InChi [?]:
InChI=1/C28H40N2O4S/c1-5-21(2)30(28(32)23-10-7-6-8-11-23)20-27(31)29(19-24-12-9-17-35-24)16-15-22-13-14-25(33-3)26(18-22)34-4/h9,12-14,17-18,21,23H,5-8,10-11,15-16,19-20H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,33,32,34,25,31,35,24,13,14,11,10,26,17,22,6,3,12,30,23,15,16,7,28,9,5,8,29,20,18,27/E:(7,8)(10,11)/rA:35cCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H40N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0831 |
Area: | 748.349 |
Solvation: | -6.62564 |
Coulombic: | -49.1805 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 500.694 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.44 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|