3TL/PRD_000434

N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1R)-1-benzyl-2-oxoethyl]-L-valinamide

Created:2007-03-26
Last modified:  2021-03-13

3TL/PRD_000434 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3KFR.

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Chemical Details

Formal Charge0
Atom Count130
Chiral Atom Count8
Bond Count133
Aromatic Bond Count24
2D diagram of 3TL

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Chemical Component Summary

NameN-[(benzyloxy)carbonyl]-L-alanyl-N-[(1R)-1-benzyl-2-oxoethyl]-L-valinamide
SynonymsTL-3, C2 symmetric inhibitor
Systematic Name (OpenEye OEToolkits)phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]-1,6-diphenyl-hexan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]amino]-1-oxo-propan-2-yl]carbamate
FormulaC50 H64 N6 O10
Molecular Weight909.077
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OCc1ccccc1)NC(C(=O)NC(C(=O)NC(Cc2ccccc2)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)OCc3ccccc3)C)C(C)C)Cc4ccccc4)C(C)C)C
SMILESCACTVS3.370CC(C)[CH](NC(=O)[CH](C)NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[CH](O)[CH](O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)[CH](C)NC(=O)OCc4ccccc4)C(C)C
SMILESOpenEye OEToolkits1.7.0CC(C)C(C(=O)NC(Cc1ccccc1)C(C(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)OCc3ccccc3)O)O)NC(=O)C(C)NC(=O)OCc4ccccc4
Canonical SMILESCACTVS3.370 CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)[C@H](O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc4ccccc4)C(C)C
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@H]([C@@H]([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)O)O)NC(=O)OCc4ccccc4
InChIInChI1.03 InChI=1S/C50H64N6O10/c1-31(2)41(55-45(59)33(5)51-49(63)65-29-37-23-15-9-16-24-37)47(61)53-39(27-35-19-11-7-12-20-35)43(57)44(58)40(28-36-21-13-8-14-22-36)54-48(62)42(32(3)4)56-46(60)34(6)52-50(64)66-30-38-25-17-10-18-26-38/h7-26,31-34,39-44,57-58H,27-30H2,1-6H3,(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,55,59)(H,56,60)/t33-,34-,39-,40-,41-,42-,43+,44+/m0/s1
InChIKeyInChI1.03 BJJPNOGMLLUCER-KUTQPOQPSA-N

Related Resource References

Resource NameReference
PubChem 5481249
ChEMBL CHEMBL449611