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Chemical ID: 5918579
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
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Experimental Annotations
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Descriptor Annotations
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