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Chemical ID: 5915142
Chemical ID:
5915142
Name [?]:
N-allyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-phenyl-butanamide
SMILES [?]:
CCC(c1ccccc1)C(=O)N(CC=C)CC(=O)N(CCc2ccc(c(c2)OC)OC)Cc3cccs3
InChi [?]:
InChI=1/C30H36N2O4S/c1-5-17-32(30(34)26(6-2)24-11-8-7-9-12-24)22-29(33)31(21-25-13-10-19-37-25)18-16-23-14-15-27(35-3)28(20-23)36-4/h5,7-15,19-20,26H,1,6,16-18,21-22H2,2-4H3
InChi Info:
AuxInfo=1/0/N:15,1,31,29,14,2,7,6,8,35,5,9,34,23,24,21,13,20,36,27,32,16,22,4,33,3,25,26,17,10,19,12,18,11,30,28,37/E:(8,9)(11,12)/rA:37cCCCCCCCCCCONCCCCCONCCCCCCCCOCOCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;s12;s13;d14;s12;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;s19;s32;d33;s34;d35;s33s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H36N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2248 |
Area: | 794.264 |
Solvation: | -7.63183 |
Coulombic: | -51.209 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 520.684 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.29 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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