CIX/PRD_000909

N-[(BENZYLOXY)CARBONYL]-L-LEUCYL-N-[(1R)-1-(DIHYDROXYBORANYL)-3-METHYLBUTYL]-L-LEUCINAMIDE

Created: 2012-08-02
Last modified:  2024-09-27

CIX/PRD_000909 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4FWH.

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Chemical Details

Formal Charge0
Atom Count77
Chiral Atom Count3
Bond Count77
Aromatic Bond Count6
2D diagram of CIX
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Chemical Component Summary

NameN-[(BENZYLOXY)CARBONYL]-L-LEUCYL-N-[(1R)-1-(DIHYDROXYBORANYL)-3-METHYLBUTYL]-L-LEUCINAMIDE
SynonymsMG262
Systematic Name (OpenEye OEToolkits)[(1R)-3-methyl-1-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butyl]boronic acid
FormulaC25 H42 B N3 O6
Molecular Weight491.428
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(B(O)O)CC(C)C)C(NC(=O)C(NC(=O)OCc1ccccc1)CC(C)C)CC(C)C
SMILESCACTVS3.370CC(C)C[CH](NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
SMILESOpenEye OEToolkits1.7.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)(O)O
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)B(O)O
Canonical SMILESOpenEye OEToolkits1.7.6 B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)(O)O
InChIInChI1.03 InChI=1S/C25H42BN3O6/c1-16(2)12-20(24(31)29-22(26(33)34)14-18(5)6)27-23(30)21(13-17(3)4)28-25(32)35-15-19-10-8-7-9-11-19/h7-11,16-18,20-22,33-34H,12-15H2,1-6H3,(H,27,30)(H,28,32)(H,29,31)/t20-,21-,22-/m0/s1
InChIKeyInChI1.03 MWKOOGAFELWOCD-FKBYEOEOSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL114388
PubChem 490002
ChEMBL CHEMBL114388