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Chemical ID: 5916856
Chemical ID:
5916856
Name [?]:
N-butyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-[(5-methyl-2-thienyl)methyl]carbamoyl]methyl]-3,3-dimethyl-butanamide
SMILES [?]:
CCCCN(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2ccc(s2)C)C(=O)CC(C)(C)C
InChi [?]:
InChI=1/C28H42N2O4S/c1-8-9-15-29(26(31)18-28(3,4)5)20-27(32)30(19-23-12-10-21(2)35-23)16-14-22-11-13-24(33-6)25(17-22)34-7/h10-13,17H,8-9,14-16,18-20H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,28,33,34,35,21,19,2,3,25,13,24,14,11,4,10,17,31,22,6,26,12,23,15,16,29,7,32,5,9,30,8,20,18,27/E:(3,4,5)/rA:35nCCCCNCCONCCCCCCCCOCOCCCCCCSCCOCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s26;s5;d29;s29;s31;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H42N2O4S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2254 |
Area: | 801.988 |
Solvation: | -6.82431 |
Coulombic: | -48.7773 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.71 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.5 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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