PRD_000405

N-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(1R)-3,3,3-trifluoro-1-methyl-2-oxopropyl]-L-as partamide

Created:2012-02-01
Last modified:  2023-09-20

PRD_000405 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 1NKK.

Chemical Details

Formal Charge0
Atom Count75
Chiral Atom Count4
Bond Count74
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-acetyl-L-valyl-3,3-dimethyl-L-alpha-aspartyl-N~4~,N~4~-dimethyl-N~1~-[(1R)-3,3,3-trifluoro-1-methyl-2-oxopropyl]-L-as partamide
Systematic Name (OpenEye OEToolkits)(3S)-3-[[(2S)-2-acetamido-3-methyl-butanoyl]amino]-4-[[(2S)-4-(dimethylamino)-1,4-bis(oxidanylidene)-1-[[(2S)-4,4,4-tris(fluoranyl)-3-oxidanylidene-butan-2-yl]amino]butan-2-yl]amino]-2,2-dimethyl-4-oxidanylidene-butanoic acid
FormulaC23 H36 F3 N5 O8
Molecular Weight567.556
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NC(C(=O)C(F)(F)F)C)CC(=O)N(C)C)C(C(=O)O)(C)C)C(NC(=O)C)C(C)C
SMILESCACTVS3.370CC(C)[CH](NC(C)=O)C(=O)N[CH](C(=O)N[CH](CC(=O)N(C)C)C(=O)N[CH](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)C(C(=O)NC(C(=O)NC(CC(=O)N(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)(C)C(=O)O)NC(=O)C
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)N(C)C)C(=O)N[C@@H](C)C(=O)C(F)(F)F)C(C)(C)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@@H](C(=O)C(F)(F)F)NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@H](C(C)(C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)C
InChIInChI1.03 InChI=1S/C23H36F3N5O8/c1-10(2)15(28-12(4)32)19(36)30-16(22(5,6)21(38)39)20(37)29-13(9-14(33)31(7)8)18(35)27-11(3)17(34)23(24,25)26/h10-11,13,15-16H,9H2,1-8H3,(H,27,35)(H,28,32)(H,29,37)(H,30,36)(H,38,39)/t11-,13+,15+,16+/m0/s1
InChIKeyInChI1.03 MANHQLHVXWYMAQ-KSZJFAHPSA-N