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Chemical ID: 5914891
Chemical ID:
5914891
Name [?]:
3-cyclopentyl-N-[[2-(3,4-dimethoxyphenyl)ethyl-(2-thienylmethyl)carbamoyl]methyl]-N-sec-butyl-propanamide
SMILES [?]:
CCC(C)N(CC(=O)N(CCc1ccc(c(c1)OC)OC)Cc2cccs2)C(=O)CCC3CCCC3
InChi [?]:
InChI=1/C29H42N2O4S/c1-5-22(2)31(28(32)15-13-23-9-6-7-10-23)21-29(33)30(20-25-11-8-18-36-25)17-16-24-12-14-26(34-3)27(19-24)35-4/h8,11-12,14,18-19,22-23H,5-7,9-10,13,15-17,20-21H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,4,21,19,2,34,35,25,33,36,24,13,31,14,30,11,10,26,17,22,6,3,32,12,23,15,16,28,7,9,5,29,8,20,18,27/E:(6,7)(9,10)/rA:36cCCCCNCCONCCCCCCCCOCOCCCCCCSCOCCCCCCC/rB:s1;s2;s3;s3;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s9;s22;d23;s24;d25;s23s26;s5;d28;s28;s30;s31;s32;s33;s34;s32s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H42N2O4S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0918 |
Area: | 793.386 |
Solvation: | -6.74284 |
Coulombic: | -48.9634 |
Bond Count [?]
All: | 38 |
Single: | 31 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 514.721 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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