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Chemical ID: 6919829
Chemical ID:
6919829
Name [?]:
2-[6-(1H-indol-3-ylmethyl)-9-isobutyl-12-isopropyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazabicyclo[13.3.0]octadec-3-yl]acetic acid
SMILES [?]:
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)C(C)C)CC(=O)O)Cc3c[nH]c4c3cccc4
InChi [?]:
InChI=1/C31H42N6O7/c1-16(2)12-21-27(40)33-22(13-18-15-32-20-9-6-5-8-19(18)20)28(41)35-23(14-25(38)39)31(44)37-11-7-10-24(37)29(42)36-26(17(3)4)30(43)34-21/h5-6,8-9,15-17,21-24,26,32H,7,10-14H2,1-4H3,(H,33,40)(H,34,43)(H,35,41)(H,36,42)(H,38,39)
InChi Info:
AuxInfo=1/1/N:1,3,29,30,42,43,18,41,44,19,17,4,35,31,37,2,28,36,40,39,5,9,13,20,32,24,6,10,21,25,14,38,8,27,12,23,16,33,34,7,11,22,26,15/E:(1,2)(3,4)(38,39)/rA:44cCCCCCCONCCONCCONCCCCCONCCONCCCCCOOCCCNCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;s16s19;s20;d21;s21;s23;s24;d25;s5s25;s24;s28;s28;s13;s31;d32;s32;s9;s35;d36;s37;s38;s36s39;d40;s41;d42;d39s43;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N6O7 |
All Atoms: | 86 |
Heavy Atoms: | 44 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 10.7735 |
Area: | 772.536 |
Solvation: | -8.53986 |
Coulombic: | -131.936 |
Bond Count [?]
All: | 47 |
Single: | 37 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 610.701 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 12 |
XLogP: | 1.44 |
LogP (Chemaxon): | 1.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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