Chemical ID: 6915007

CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
Chemical ID:
6915007
Name [?]:
[1-[2-(2-furylcarbonylamino)-4-methyl-pentanoyl]amino-2-(1H-indol-3-yl)ethyl]phosphonic acid
SMILES [?]:
CC(C)CC(C(=O)NC(Cc1c[nH]c2c1cccc2)P(=O)(O)O)NC(=O)c3ccco3
InChi [?]:
InChI=1/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,3,17,18,29,16,19,28,30,4,10,12,2,11,15,14,5,27,9,6,25,13,24,8,7,26,21,22,23,31,20/E:(1,2)(27,28,29)/rA:31cCCCCCCONCCCCNCCCCCCPOOONCOCCCCO/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;s13;s11s14;d15;s16;d17;d14s18;s9;d20;s20;s20;s5;s24;d25;s25;d27;s28;d29;s27s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H26N3O6P
All Atoms:57
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:9.35418
Area:633.212
Solvation:-6.47614
Coulombic:-103.072
Bond Count [?]
All:33
Single:24
Double:9
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:447.422
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:1.35
LogP (Chemaxon):1.7

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue