Chemical ID: 5916807

CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCCC3
Chemical ID:
5916807
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-(3-ethoxypropyl)cyclopentanecarboxamide
SMILES [?]:
CCOCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C3CCCC3
InChi [?]:
InChI=1/C28H40N2O5S/c1-4-35-17-8-15-30(28(32)23-9-5-6-10-23)21-27(31)29(20-24-11-7-18-36-24)16-14-22-12-13-25(33-2)26(19-22)34-3/h7,11-13,18-19,23H,4-6,8-10,14-17,20-21H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,21,2,34,35,27,5,33,36,26,15,16,13,6,12,4,28,19,24,8,14,32,25,17,18,9,30,11,7,10,31,22,20,3,29/E:(5,6)(9,10)/rA:36nCCOCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s18;s20;s17;s22;s11;s24;d25;s26;d27;s25s28;s7;d30;s30;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H40N2O5S
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:11.3296
Area:801.81
Solvation:-8.71566
Coulombic:-55.2739
Bond Count [?]
All:38
Single:31
Double:7
Rotors:17
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:516.694
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.3
LogP (Chemaxon):3.05

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