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Chemical ID: 5858047
Chemical ID:
5858047
Name [?]:
ethyl 2-[2-ethoxy-4-[[3-methyl-2-(4-methylbenzoyl)amino-butanoyl]aminoiminomethyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OCC)C=NNC(=O)C(C(C)C)NC(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C26H33N3O6/c1-6-33-22-14-19(10-13-21(22)35-16-23(30)34-7-2)15-27-29-26(32)24(17(3)4)28-25(31)20-11-8-18(5)9-12-20/h8-15,17,24H,6-7,16H2,1-5H3,(H,28,31)(H,29,32)
InChi Info:
AuxInfo=1/1/N:1,16,24,25,35,2,15,31,33,7,30,34,8,5,17,11,23,32,6,29,9,4,12,22,27,20,18,26,19,13,28,21,3,14,10/E:(3,4)(8,9)(11,12)/rA:35cCCOCCCCCCOCCOOCCCNNCOCCCCNCOCCCCCCC/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;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H33N3O6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0325 |
Area: | 776.098 |
Solvation: | -8.37 |
Coulombic: | -74.5412 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 1 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 483.557 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 4.89 |
LogP (Chemaxon): | 3.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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