Chemical ID: 5833549

c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)CCC(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O
Chemical ID:
5833549
Name [?]:
2-[3-[[1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]propanoylamino]-3-(1H-indol-3-yl)propanoic acid
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)CCC(=O)NC(Cc3c[nH]c4c3cccc4)C(=O)O
InChi [?]:
InChI=1/C26H26N4O6/c31-23(29-21(25(33)34)11-15-13-27-19-7-3-1-5-17(15)19)9-10-24(32)30-22(26(35)36)12-16-14-28-20-8-4-2-6-18(16)20/h1-8,13-14,21-22,27-28H,9-12H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,31,2,32,6,30,3,33,18,19,10,24,8,26,7,25,5,29,4,28,11,23,16,20,12,34,9,27,15,22,17,21,13,14,35,36/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34,35,36)/gE:(1,2)(3,4)/rA:36cCCCCCCCCNCCCOONCOCCCONCCCCNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;d12;s12;s11;s15;d16;s16;s18;s19;d20;s20;s22;s23;s24;d25;s26;s27;s25s28;d29;s30;d31;d28s32;s23;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H26N4O6
All Atoms:36
Heavy Atoms:36
Chiral Atoms:2
ZAP Information [?]
Total:12.4643
Area:757.385
Solvation:-6.47028
Coulombic:-115.193
Bond Count [?]
All:39
Single:27
Double:12
Rotors:13
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:490.508
H-Bond Donors:4
H-Bond Acceptors:8
XLogP:1.72
LogP (Chemaxon):2.72

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