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Chemical ID: 5914200
Chemical ID:
5914200
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-4-butyl-N-tert-butyl-benzamide
SMILES [?]:
CCCCc1ccc(cc1)C(=O)N(CC(=O)N(Cc2ccccc2)Cc3cccs3)C(C)(C)C
InChi [?]:
InChI=1/C29H36N2O2S/c1-5-6-11-23-15-17-25(18-16-23)28(33)31(29(2,3)4)22-27(32)30(21-26-14-10-19-34-26)20-24-12-8-7-9-13-24/h7-10,12-19H,5-6,11,20-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,33,34,2,3,22,21,23,28,4,20,24,27,6,10,7,9,29,18,25,14,5,19,8,26,15,11,31,17,13,16,12,30/E:(2,3,4)(8,9)(12,13)(15,16)(17,18)/rA:34nCCCCCCCCCCCONCCONCCCCCCCCCCCCSCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s15;s17;s18;s19;d20;s21;d22;d19s23;s17;s25;d26;s27;d28;s26s29;s13;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H36N2O2S |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.6413 |
Area: | 722.708 |
Solvation: | -3.42637 |
Coulombic: | -38.8457 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 476.674 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.7 |
LogP (Chemaxon): | 5.82 |
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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