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Chemical ID: 4999042
Chemical ID:
4999042
Name [?]:
N-[3,5-bis[(2-butylaminoacetyl)amino]-4-methyl-phenyl]-2-butylamino-acetamide
SMILES [?]:
CCCCNCC(=O)Nc1cc(c(c(c1)NC(=O)CNCCCC)C)NC(=O)CNCCCC
InChi [?]:
InChI=1/C25H44N6O3/c1-5-8-11-26-16-23(32)29-20-14-21(30-24(33)17-27-12-9-6-2)19(4)22(15-20)31-25(34)18-28-13-10-7-3/h14-15,26-28H,5-13,16-18H2,1-4H3,(H,29,32)(H,30,33)(H,31,34)
InChi Info:
AuxInfo=1/1/N:1,24,34,25,2,23,33,3,22,32,4,21,31,15,11,6,19,29,13,10,14,12,7,17,27,5,20,30,9,16,26,8,18,28/E:(2,3)(6,7)(9,10)(12,13)(14,15)(17,18)(21,22)(24,25)(27,28)(30,31)(33,34)/gE:(2,3)/rA:34nCCCCNCCONCCCCCCNCOCNCCCCCNCOCNCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s16;d17;s17;s19;s20;s21;s22;s23;s13;s12;s26;d27;s27;s29;s30;s31;s32;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H44N6O3 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3762 |
Area: | 838.703 |
Solvation: | -6.59133 |
Coulombic: | -85.667 |
Bond Count [?]
All: | 34 |
Single: | 28 |
Double: | 6 |
Rotors: | 21 |
Chiral: | 0 |
Rigid Segments: | 13 |
Chemical Properties
Molecular Weight: | 476.655 |
H-Bond Donors: | 6 |
H-Bond Acceptors: | 9 |
XLogP: | 1.92 |
LogP (Chemaxon): | 1.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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