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Chemical ID: 5915043
Chemical ID:
5915043
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2,2-dimethyl-N-(tetrahydrofuran-2-ylmethyl)propanamide
SMILES [?]:
CC(C)(C)C(=O)N(CC1CCCO1)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3
InChi [?]:
InChI=1/C27H38N2O5S/c1-27(2,3)26(31)29(17-21-8-6-14-34-21)19-25(30)28(18-22-9-7-15-35-22)13-12-20-10-11-23(32-4)24(16-20)33-5/h7,9-11,15-16,21H,6,8,12-14,17-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,29,27,11,33,10,32,21,22,19,18,12,34,25,8,30,14,20,9,31,23,24,15,5,2,17,7,16,6,28,26,13,35/E:(1,2,3)/rA:35cCCCCCONCCCCCOCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s2;s2;d5;s5;s7;s8;s9;s10;s11;s9s12;s7;s14;d15;s15;s17;s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s23;s28;s17;s30;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H38N2O5S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4965 |
Area: | 731.639 |
Solvation: | -7.79444 |
Coulombic: | -56.3914 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.667 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.47 |
LogP (Chemaxon): | 3.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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