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Chemical ID: 6025596
Chemical ID:
6025596
Name [?]:
N-(benzo[1,3]dioxol-5-ylmethyl)-2-(isobutyl-(tert-butylcarbamoyl)amino)-N-(2-thienylmethyl)acetamide
SMILES [?]:
CC(C)CN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3cccs3)C(=O)NC(C)(C)C
InChi [?]:
InChI=1/C24H33N3O4S/c1-17(2)12-27(23(29)25-24(3,4)5)15-22(28)26(14-19-7-6-10-32-19)13-18-8-9-20-21(11-18)31-16-30-20/h6-11,17H,12-16H2,1-5H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,3,30,31,32,23,22,12,13,24,16,4,10,20,6,18,2,11,21,14,15,7,26,29,28,9,5,8,27,19,17,25/E:(1,2)(3,4,5)/rA:32nCCCCNCCONCCCCCCCOCOCCCCCSCONCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H33N3O4S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.269 |
Area: | 681.343 |
Solvation: | -4.76461 |
Coulombic: | -65.0447 |
Bond Count [?]
All: | 34 |
Single: | 27 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 459.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.42 |
LogP (Chemaxon): | 3.31 |
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
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