Chemical ID: 5914208

CC(C)(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C34CC5CC(C3)CC(C5)C4
Chemical ID:
5914208
Name [?]:
N-[(benzyl-(2-thienylmethyl)carbamoyl)methyl]-N-tert-butyl-adamantane-1-carboxamide
SMILES [?]:
CC(C)(C)N(CC(=O)N(Cc1ccccc1)Cc2cccs2)C(=O)C34CC5CC(C3)CC(C5)C4
InChi [?]:
InChI=1/C29H38N2O2S/c1-28(2,3)31(27(33)29-15-22-12-23(16-29)14-24(13-22)17-29)20-26(32)30(19-25-10-7-11-34-25)18-21-8-5-4-6-9-21/h4-11,22-24H,12-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,14,13,15,20,12,16,19,21,28,31,33,30,26,34,10,17,6,11,29,27,32,18,7,23,2,25,9,5,8,24,22/E:(1,2,3)(5,6)(8,9)(12,13,14)(15,16,17)(22,23,24)/rA:34nCCCCNCCONCCCCCCCCCCCCSCOCCCCCCCCCC/rB:s1;s2;s2;s2;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s9;s17;d18;s19;d20;s18s21;s5;d23;s23;s25;s26;s27;s28;s25s29;s29;s31;s27s32;s25s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H38N2O2S
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.4272
Area:625.251
Solvation:-3.20403
Coulombic:-36.292
Bond Count [?]
All:38
Single:31
Double:7
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:478.69
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.91
LogP (Chemaxon):4.96

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue