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Chemical ID: 5856650
Chemical ID:
5856650
Name [?]:
methyl 2-[2-ethoxy-4-[[3-methyl-2-(4-methylbenzoyl)amino-butanoyl]aminoiminomethyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C25H31N3O6/c1-6-33-21-13-18(9-12-20(21)34-15-22(29)32-5)14-26-28-25(31)23(16(2)3)27-24(30)19-10-7-17(4)8-11-19/h7-14,16,23H,6,15H2,1-5H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,23,24,34,15,2,30,32,7,29,33,8,5,16,11,22,31,6,28,9,4,12,21,26,19,17,25,18,13,27,20,14,3,10/E:(2,3)(7,8)(10,11)/rA:34cCCOCCCCCCOCCOOCCNNCOCCCCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;s18;d19;s19;s21;s22;s22;s21;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31N3O6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.8954 |
Area: | 743.1 |
Solvation: | -8.68209 |
Coulombic: | -74.1677 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 469.53 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.47 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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