Chemical ID: 5918579

Cc1ccc(s1)CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC=C)C(=O)NCc3ccccc3
Chemical ID:
5918579
Name [?]:
2-(allyl-(benzylcarbamoyl)amino)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methyl-2-thienyl)methyl]acetamide
SMILES [?]:
Cc1ccc(s1)CN(CCc2ccc(c(c2)OC)OC)C(=O)CN(CC=C)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C29H35N3O4S/c1-5-16-32(29(34)30-19-24-9-7-6-8-10-24)21-28(33)31(20-25-13-11-22(2)37-25)17-15-23-12-14-26(35-3)27(18-23)36-4/h5-14,18H,1,15-17,19-21H2,2-4H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:27,1,20,18,26,35,34,36,33,37,3,12,4,13,10,25,9,16,31,7,23,2,11,32,5,14,15,21,28,30,8,24,22,29,19,17,6/E:(7,8)(9,10)/rA:37nCCCCCSCNCCCCCCCCOCOCCOCNCCCCONCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;d21;s21;s23;s24;s25;d26;s24;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H35N3O4S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:12.9909
Area:816.832
Solvation:-7.42992
Coulombic:-64.6607
Bond Count [?]
All:39
Single:28
Double:11
Rotors:16
Chiral:0
Rigid Segments:12
Chemical Properties
Molecular Weight:521.672
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.18
LogP (Chemaxon):3.83

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