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Chemical ID: 5914633
Chemical ID:
5914633
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-isobutyl-2-phenyl-cyclopropane-1-carboxamide
SMILES [?]:
CC(C)CN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CC3c4ccccc4
InChi [?]:
InChI=1/C31H38N2O4S/c1-22(2)19-33(31(35)27-18-26(27)24-9-6-5-7-10-24)21-30(34)32(20-25-11-8-16-38-25)15-14-23-12-13-28(36-3)29(17-23)37-4/h5-13,16-17,22,26-27H,14-15,18-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,21,19,36,35,37,25,34,38,24,13,14,11,10,26,17,31,4,22,6,2,12,33,23,32,30,15,16,7,28,9,5,8,29,20,18,27/E:(1,2)(6,7)(9,10)/rA:38cCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCCCC/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s30s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H38N2O4S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.2766 |
Area: | 783.806 |
Solvation: | -7.31857 |
Coulombic: | -49.4577 |
Bond Count [?]
All: | 41 |
Single: | 31 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 534.711 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.03 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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