JKT/PRD_002070

Tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate

Created:2012-10-01
Last modified:  2024-09-27

JKT/PRD_002070 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4BCC.

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count4
Bond Count84
Aromatic Bond Count11
2D diagram of JKT
Toggle HydrogenToggle Labels

Chemical Component Summary

NameTert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
Systematic Name (OpenEye OEToolkits)tert-butyl N-[[1-[(3S,5S)-5-[(2S)-2-[(R)-azanyl(oxidanyl)methyl]pyrrolidin-1-yl]carbonyl-1-(4-phenylbutanoyl)pyrrolidin-3-yl]-1,2,3-triazol-4-yl]methyl]carbamate
FormulaC28 H41 N7 O5
Molecular Weight555.669
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC(C)(C)C)NCc1nnn(c1)C4CN(C(=O)CCCc2ccccc2)C(C(=O)N3C(C(O)N)CCC3)C4
SMILESCACTVS3.385CC(C)(C)OC(=O)NCc1cn(nn1)[CH]2C[CH](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[CH]4[CH](N)O
SMILESOpenEye OEToolkits1.9.2CC(C)(C)OC(=O)NCc1cn(nn1)C2CC(N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCCC4C(N)O
Canonical SMILESCACTVS3.385 CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)(C)OC(=O)NCc1cn(nn1)[C@H]2C[C@H](N(C2)C(=O)CCCc3ccccc3)C(=O)N4CCC[C@H]4[C@H](N)O
InChIInChI1.03 InChI=1S/C28H41N7O5/c1-28(2,3)40-27(39)30-16-20-17-35(32-31-20)21-15-23(26(38)33-14-8-12-22(33)25(29)37)34(18-21)24(36)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,17,21-23,25,37H,7-8,11-16,18,29H2,1-3H3,(H,30,39)/t21-,22-,23-,25+/m0/s1
InChIKeyInChI1.03 MVZCEONBTBQGTK-KELBGUDLSA-N

Related Resource References

Resource NameReference
PubChem 70789753