ChemDB: Chemical Search
Download
Chemical ID: 5833549
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|