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Chemical ID: 5914843
Chemical ID:
5914843
Name [?]:
N-cyclohexyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]pentanamide
SMILES [?]:
CCCCC(=O)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C3CCCCC3
InChi [?]:
InChI=1/C28H40N2O4S/c1-4-5-13-27(31)30(23-10-7-6-8-11-23)21-28(32)29(20-24-12-9-18-35-24)17-16-22-14-15-25(33-2)26(19-22)34-3/h9,12,14-15,18-19,23H,4-8,10-11,13,16-17,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,2,3,33,32,34,27,31,35,26,4,15,16,13,12,28,19,24,8,14,30,25,17,18,5,9,11,7,6,10,22,20,29/E:(7,8)(10,11)/rA:35nCCCCCONCCONCCCCCCCCOCOCCCCCCSCCCCCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;s24;d25;s26;d27;s25s28;s7;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H40N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0279 |
Area: | 761.465 |
Solvation: | -7.00877 |
Coulombic: | -48.2622 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 500.694 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.59 |
LogP (Chemaxon): | 4.35 |
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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