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Chemical ID: 6027071
Chemical ID:
6027071
Name [?]:
N-benzyl-2-(benzylcarbamoyl-isobutyl-amino)-N-[(3-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccsc1CN(Cc2ccccc2)C(=O)CN(CC(C)C)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C27H33N3O2S/c1-21(2)17-30(27(32)28-16-23-10-6-4-7-11-23)20-26(31)29(18-24-12-8-5-9-13-24)19-25-22(3)14-15-33-25/h4-15,21H,16-20H2,1-3H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:22,23,1,31,13,30,32,12,14,29,33,11,15,3,4,27,20,9,7,18,21,2,28,10,6,16,24,26,8,19,17,25,5/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:33nCCCCSCCNCCCCCCCCOCNCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s8;d16;s16;s18;s19;s20;s21;s21;s19;d24;s24;s26;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33N3O2S |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8612 |
Area: | 706.991 |
Solvation: | -3.81357 |
Coulombic: | -51.3156 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 463.636 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.22 |
LogP (Chemaxon): | 5.03 |
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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