BD3

Nalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide

Created: 2009-06-19
Last modified:  2024-09-27

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count64
Aromatic Bond Count17
2D diagram of BD3
Toggle HydrogenToggle Labels

Chemical Component Summary

NameNalpha-[(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-N-[(2E)-2-iminoethyl]-3-{5-[(Z)-iminomethyl]-1,3,4-oxadiazol-2-yl}-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)5-tert-butyl-N-[(2S)-1-(2-iminoethylamino)-3-[3-[5-(iminomethyl)-1,3,4-oxadiazol-2-yl]phenyl]-1-oxo-propan-2-yl]-2-methyl-pyrazole-3-carboxamide
FormulaC23 H28 N8 O3
Molecular Weight464.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=C(NCC=[N@H])C(NC(=O)c1cc(nn1C)C(C)(C)C)Cc3cc(c2nnc(o2)C=[N@H])ccc3
SMILESCACTVS3.341Cn1nc(cc1C(=O)N[CH](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C
SMILESOpenEye OEToolkits1.5.0[H]N=CCNC(=O)C(Cc1cccc(c1)c2nnc(o2)C=N[H])NC(=O)c3cc(nn3C)C(C)(C)C
Canonical SMILESCACTVS3.341 Cn1nc(cc1C(=O)N[C@@H](Cc2cccc(c2)c3oc(C=N)nn3)C(=O)NCC=N)C(C)(C)C
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C/CNC(=O)[C@H](Cc1cccc(c1)c2nnc(o2)\C=N/[H])NC(=O)c3cc(nn3C)C(C)(C)C
InChIInChI1.03 InChI=1S/C23H28N8O3/c1-23(2,3)18-12-17(31(4)30-18)21(33)27-16(20(32)26-9-8-24)11-14-6-5-7-15(10-14)22-29-28-19(13-25)34-22/h5-8,10,12-13,16,24-25H,9,11H2,1-4H3,(H,26,32)(H,27,33)/b24-8+,25-13-/t16-/m0/s1
InChIKeyInChI1.03 TVWDSIGUOHNHHP-TTWIPJPDSA-N