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Chemical ID: 4128827
Chemical ID:
4128827
Name [?]:
[2-methoxy-4-[[2-(3-methylbenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-ethoxybenzoate
SMILES [?]:
CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)CNC(=O)c3cccc(c3)C
InChi [?]:
InChI=1/C27H27N3O6/c1-4-35-22-11-9-20(10-12-22)27(33)36-23-13-8-19(15-24(23)34-3)16-29-30-25(31)17-28-26(32)21-7-5-6-18(2)14-21/h5-16H,4,17H2,1-3H3,(H,28,32)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,36,20,2,32,33,31,15,6,8,5,9,14,35,17,21,26,34,16,7,30,4,13,18,24,28,10,27,22,23,25,29,11,19,3,12/E:(9,10)(11,12)/rA:36nCCOCCCCCCCOOCCCCCCOCCNNCOCNCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;w21;s22;s23;d24;s24;s26;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H27N3O6 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2292 |
Area: | 782.533 |
Solvation: | -7.33414 |
Coulombic: | -75.6443 |
Bond Count [?]
All: | 38 |
Single: | 25 |
Double: | 13 |
Rotors: | 13 |
Chiral: | 1 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 489.52 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 5.09 |
LogP (Chemaxon): | 3.7 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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