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Chemical ID: 5914965
Chemical ID:
5914965
Name [?]:
N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-2-phenyl-N-propyl-butanamide
SMILES [?]:
CCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)C(CC)c3ccccc3
InChi [?]:
InChI=1/C30H38N2O4S/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/h7-15,19-20,26H,5-6,16-18,21-22H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,20,18,2,30,35,34,36,24,33,37,23,12,13,10,3,9,25,16,21,5,11,32,22,29,14,15,6,27,8,4,7,28,19,17,26/E:(8,9)(11,12)/rA:37cCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14;s19;s8;s21;d22;s23;d24;s22s25;s4;d27;s27;s29;s30;s29;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H38N2O4S |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.6088 |
Area: | 788.708 |
Solvation: | -7.10885 |
Coulombic: | -50.5588 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 522.7 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.46 |
LogP (Chemaxon): | 4.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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