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Chemical ID: 5914596
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.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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