Chemical ID: 5856650

CCOc1cc(ccc1OCC(=O)OC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)C
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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