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Chemical ID: 6584541
Chemical ID:
6584541
Name [?]:
methyl 4-[2-methoxy-4-[3-methoxy-4-(3-methoxycarbonylpropanoylamino)phenyl]-phenyl]amino-4-oxo-butanoate
SMILES [?]:
COc1cc(ccc1NC(=O)CCC(=O)OC)c2ccc(c(c2)OC)NC(=O)CCC(=O)OC
InChi [?]:
InChI=1/C24H28N2O8/c1-31-19-13-15(5-7-17(19)25-21(27)9-11-23(29)33-3)16-6-8-18(20(14-16)32-2)26-22(28)10-12-24(30)34-4/h5-8,13-14H,9-12H2,1-4H3,(H,25,27)(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,25,17,34,6,19,7,20,12,29,13,30,4,23,5,18,8,21,3,22,10,27,14,31,9,26,11,28,15,32,2,24,16,33/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)/gE:(1,2)/rA:34nCOCCCCCCNCOCCCOOCCCCCCCOCNCOCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;s5;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;d27;s27;s29;s30;d31;s31;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H28N2O8 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3026 |
Area: | 755.893 |
Solvation: | -7.5947 |
Coulombic: | -88.4464 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 12 |
Chemical Properties
Molecular Weight: | 472.488 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 1.26 |
LogP (Chemaxon): | 1.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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