ChemDB: Chemical Search
Download
Chemical ID: 6023993
Chemical ID:
6023993
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]carbamoyl]methyl]-4-ethyl-N-isobutyl-benzamide
SMILES [?]:
CCc1ccc(cc1)C(=O)N(CC(C)C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3c(ccs3)C
InChi [?]:
InChI=1/C31H40N2O4S/c1-7-24-8-11-26(12-9-24)31(35)33(19-22(2)3)21-30(34)32(20-29-23(4)15-17-38-29)16-14-25-10-13-27(36-5)28(18-25)37-6/h8-13,15,17-18,22H,7,14,16,19-21H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,14,15,38,31,29,2,4,8,23,5,7,24,21,35,20,36,27,12,32,16,13,34,3,22,6,25,26,33,17,9,19,11,18,10,30,28,37/E:(2,3)(8,9)(11,12)/rA:38nCCCCCCCCCONCCCCCCONCCCCCCCCOCOCCCCCCSC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s13;s11;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s19;s32;d33;s34;d35;s33s36;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H40N2O4S |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1349 |
Area: | 815.182 |
Solvation: | -7.24462 |
Coulombic: | -50.8591 |
Bond Count [?]
All: | 40 |
Single: | 30 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 536.726 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.21 |
LogP (Chemaxon): | 5.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|