PRD_000235

N-acetyl-L-leucyl-L-alanyl-N-[(1R,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-alaninamide

Created: 2012-02-03
Last modified:  2023-09-20

PRD_000235 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2Z3D.

Chemical Details

Formal Charge0
Atom Count72
Chiral Atom Count6
Bond Count72
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-L-leucyl-L-alanyl-N-[(1R,2R)-2-hydroxy-1-{[(3S)-2-oxopyrrolidin-3-yl]methyl}propyl]-L-alaninamide
Systematic Name (OpenEye OEToolkits)(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-1-[[(2S,3R)-3-oxidanyl-1-[(3S)-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]amino]propan-2-yl]amino]propan-2-yl]pentanamide
FormulaC22 H39 N5 O6
Molecular Weight469.575
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(CC1C(=O)NCC1)C(O)C)C)C)CC(C)C)C
SMILESCACTVS3.370CC(C)C[CH](NC(C)=O)C(=O)N[CH](C)C(=O)N[CH](C)C(=O)N[CH](C[CH]1CCNC1=O)[CH](C)O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(C)C(=O)NC(C)C(=O)NC(CC1CCNC1=O)C(C)O)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@@H](C)O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)C)O
InChIInChI1.03 InChI=1S/C22H39N5O6/c1-11(2)9-18(26-15(6)29)22(33)25-12(3)19(30)24-13(4)20(31)27-17(14(5)28)10-16-7-8-23-21(16)32/h11-14,16-18,28H,7-10H2,1-6H3,(H,23,32)(H,24,30)(H,25,33)(H,26,29)(H,27,31)/t12-,13+,14?,16+,17+,18+/m1/s1
InChIKeyInChI1.03 FAPGNOPTOGGBFK-BWEDKLARSA-N

Related Resource References

Resource NameReference
PubChem 70698670