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Chemical ID: 5915261
Chemical ID:
5915261
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-2-ethyl-N-isopropyl-hexanamide
SMILES [?]:
CCCCC(CC)C(=O)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(C)C
InChi [?]:
InChI=1/C25H36N2O2S/c1-5-7-14-22(6-2)25(29)27(20(3)4)19-24(28)26(18-23-15-11-16-30-23)17-21-12-9-8-10-13-21/h8-13,15-16,20,22H,5-7,14,17-19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,7,29,30,2,6,3,19,18,20,25,17,21,4,24,26,15,22,11,28,16,5,23,12,8,14,10,13,9,27/E:(3,4)(9,10)(12,13)/rA:30cCCCCCCCCONCCONCCCCCCCCCCCCSCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s12;s14;s15;s16;d17;s18;d19;d16s20;s14;s22;d23;s24;d25;s23s26;s10;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H36N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1276 |
Area: | 664.601 |
Solvation: | -3.48742 |
Coulombic: | -36.4703 |
Bond Count [?]
All: | 31 |
Single: | 24 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 428.632 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.35 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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