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Chemical ID: 7098031
Chemical ID:
7098031
Name [?]:
4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]amino-N-(4-ethoxyphenyl)-piperidine-1-carboxamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)N2CCC(CC2)NC(=O)C(Cc3ccc(c(c3)OC)OC)NC(=O)C
InChi [?]:
InChI=1/C27H36N4O6/c1-5-37-22-9-7-20(8-10-22)30-27(34)31-14-12-21(13-15-31)29-26(33)23(28-18(2)32)16-19-6-11-24(35-3)25(17-19)36-4/h6-11,17,21,23H,5,12-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,37,33,31,2,25,6,8,5,9,26,15,17,14,18,23,29,35,24,7,16,4,22,27,28,20,11,34,19,10,13,36,21,12,32,30,3/E:(7,8)(9,10)(12,13)(14,15)/rA:37cCCOCCCCCCNCONCCCCCNCOCCCCCCCCOCOCNCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;s15;s16;s13s17;s16;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s22;s34;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H36N4O6 |
All Atoms: | 73 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.59844 |
Area: | 775.175 |
Solvation: | -9.78093 |
Coulombic: | -90.1983 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 512.598 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 2.14 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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