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Chemical ID: 7098033
Chemical ID:
7098033
Name [?]:
4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]amino-N,N-bis[4-[2-acetamido-3-(3,4-dimethoxyphenyl)-propanoyl]amino-6-piperidyl]-piperidine-1-carboxamide
SMILES [?]:
CC(=O)NC(Cc1ccc(c(c1)OC)OC)C(=O)NC2CCN(CC2)C(=O)Nc3ccccc3Cl
InChi [?]:
InChI=1/C25H31ClN4O5/c1-16(31)27-21(14-17-8-9-22(34-2)23(15-17)35-3)24(32)28-18-10-12-30(13-11-18)25(33)29-20-7-5-4-6-19(20)26/h4-9,15,18,21H,10-14H2,1-3H3,(H,27,31)(H,28,32)(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,16,14,32,31,33,30,8,9,21,25,22,24,6,12,2,7,20,34,29,5,10,11,17,26,35,4,19,28,23,3,18,27,15,13/E:(10,11)(12,13)/rA:35cCCONCCCCCCCCOCOCCONCCCNCCCONCCCCCCCl/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;s10;s15;s5;d17;s17;s19;s20;s21;s22;s23;s20s24;s23;d26;s26;s28;s29;d30;s31;d32;d29s33;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H31ClN4O5 |
All Atoms: | 66 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4267 |
Area: | 747.189 |
Solvation: | -8.25302 |
Coulombic: | -84.6066 |
Bond Count [?]
All: | 37 |
Single: | 28 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 502.99 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 9 |
XLogP: | 2.43 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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