Chemical ID: 6919829

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
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

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