Chemical ID: 5861173

CCOc1cc(ccc1OCC(=O)OCC)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
Chemical ID:
5861173
Name [?]:
ethyl 2-[4-[(2-benzamido-3-methyl-butanoyl)aminoiminomethyl]-2-ethoxy-phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OCC)C=NNC(=O)C(C(C)C)NC(=O)c2ccccc2
InChi [?]:
InChI=1/C25H31N3O6/c1-5-32-21-14-18(12-13-20(21)34-16-22(29)33-6-2)15-26-28-25(31)23(17(3)4)27-24(30)19-10-8-7-9-11-19/h7-15,17,23H,5-6,16H2,1-4H3,(H,27,30)(H,28,31)
InChi Info:
AuxInfo=1/1/N:1,16,24,25,2,15,32,31,33,30,34,7,8,5,17,11,23,6,29,9,4,12,22,27,20,18,26,19,13,28,21,3,14,10/E:(3,4)(8,9)(10,11)/rA:34cCCOCCCCCCOCCOOCCCNNCOCCCCNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;s6;w17;s18;s19;d20;s20;s22;s23;s23;s22;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H31N3O6
All Atoms:34
Heavy Atoms:34
Chiral Atoms:1
ZAP Information [?]
Total:10.3791
Area:750.739
Solvation:-8.38937
Coulombic:-74.7897
Bond Count [?]
All:35
Single:25
Double:10
Rotors:15
Chiral:1
Rigid Segments:11
Chemical Properties
Molecular Weight:469.53
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:4.46
LogP (Chemaxon):3.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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