0ED/PRD_000258

N-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide

Created:2008-11-12
Last modified:  2011-06-04

0ED/PRD_000258 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1CGL.

Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count3
Bond Count94
Aromatic Bond Count12
2D diagram of 0ED
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Chemical Component Summary

NameN-[(1S)-3-{[(benzyloxy)carbonyl]amino}-1-carboxypropyl]-L-leucyl-N-(2-morpholin-4-ylethyl)-L-phenylalaninamide
Systematic Name (OpenEye OEToolkits)(2S)-2-[[(2S)-4-methyl-1-[[(2S)-1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-pentan-2-yl]amino]-4-phenylmethoxycarbonylamino-butanoic acid
FormulaC33 H47 N5 O7
Molecular Weight625.756
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C(O)C(NC(C(=O)NC(C(=O)NCCN1CCOCC1)Cc2ccccc2)CC(C)C)CCNC(=O)OCc3ccccc3
SMILESCACTVS3.341CC(C)C[CH](N[CH](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[CH](Cc2ccccc2)C(=O)NCCN3CCOCC3
Canonical SMILESCACTVS3.341 CC(C)C[C@H](N[C@@H](CCNC(=O)OCc1ccccc1)C(O)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN3CCOCC3
InChIInChI1.03 InChI=1S/C33H47N5O7/c1-24(2)21-28(36-27(32(41)42)13-14-35-33(43)45-23-26-11-7-4-8-12-26)31(40)37-29(22-25-9-5-3-6-10-25)30(39)34-15-16-38-17-19-44-20-18-38/h3-12,24,27-29,36H,13-23H2,1-2H3,(H,34,39)(H,35,43)(H,37,40)(H,41,42)/t27-,28+,29+/m1/s1
InChIKeyInChI1.03 XQSMAYNMHYYWCR-ULNSLHSMSA-N

Related Resource References

Resource NameReference
PubChem 444824