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Chemical ID: 3954195
Chemical ID:
3954195
Name [?]:
4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]-N,N-bis[4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]piperazin-6-yl]-piperazine-1-carboxamide
SMILES [?]:
CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)N2CCN(CC2)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C24H29ClN4O5/c1-16(30)26-20(13-17-7-8-21(33-2)22(14-17)34-3)23(31)28-9-11-29(12-10-28)24(32)27-19-6-4-5-18(25)15-19/h4-8,14-15,20H,9-13H2,1-3H3,(H,26,30)(H,27,32)
InChi Info:
AuxInfo=1/1/N:1,16,14,30,31,29,8,9,20,24,21,23,6,12,33,2,7,32,28,5,10,11,17,25,34,4,27,19,22,3,18,26,15,13/E:(9,10)(11,12)/rA:34cCCONCCCCCCCCOCOCCONCCNCCCONCCCCCCCl/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s5;d17;s17;s19;s20;s21;s22;s19s23;s22;d25;s25;s27;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H29ClN4O5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.20126 |
Area: | 714.671 |
Solvation: | -8.66552 |
Coulombic: | -78.8711 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 488.964 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 9 |
XLogP: | 1.82 |
LogP (Chemaxon): | 1.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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