ChemDB: Chemical Search
Download
Chemical ID: 5176304
Chemical ID:
5176304
Name [?]:
N-[[[1,1-dimethylpropylcarbamoyl-(4-methoxyphenyl)-methyl]-(2-thienylmethyl)carbamoyl]methyl]thiophene-2-carboxamide
SMILES [?]:
CCC(C)(C)NC(=O)C(c1ccc(cc1)OC)N(Cc2cccs2)C(=O)CNC(=O)c3cccs3
InChi [?]:
InChI=1/C26H31N3O4S2/c1-5-26(2,3)28-25(32)23(18-10-12-19(33-4)13-11-18)29(17-20-8-6-14-34-20)22(30)16-27-24(31)21-9-7-15-35-21/h6-15,23H,5,16-17H2,1-4H3,(H,27,31)(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,2,22,33,21,32,11,15,12,14,23,34,27,19,10,13,20,31,25,9,29,7,3,28,6,18,26,30,8,16,24,35/E:(2,3)(10,11)(12,13)/rA:35cCCCCCNCOCCCCCCCOCNCCCCCSCOCNCOCCCCS/rB:s1;s2;s3;s3;s3;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s13;s16;s9;s18;s19;d20;s21;d22;s20s23;s18;d25;s25;s27;s28;d29;s29;d31;s32;d33;s31s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31N3O4S2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.884 |
Area: | 732.855 |
Solvation: | -5.43741 |
Coulombic: | -69.771 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 513.674 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.86 |
LogP (Chemaxon): | 2.67 |
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 |
---|