PI0

(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide

Created:2008-06-30
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count74
Chiral Atom Count3
Bond Count75
Aromatic Bond Count12
2D diagram of PI0
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Chemical Component Summary

Name(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide
Systematic Name (OpenEye OEToolkits)(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-[[(2R,3R)-3-methyl-2-(phenylmethylsulfonylamino)pentanoyl]amino]pentanediamide
FormulaC26 H36 N6 O5 S
Molecular Weight544.666
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=S(=O)(NC(C(=O)NC(C(=O)NCc1ccc(cc1)C(=[N@H])N)CCC(=O)N)C(C)CC)Cc2ccccc2
SMILESCACTVS3.341CC[CH](C)[CH](N[S](=O)(=O)Cc1ccccc1)C(=O)N[CH](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N
SMILESOpenEye OEToolkits1.5.0[H]N=C(c1ccc(cc1)CNC(=O)C(CCC(=O)N)NC(=O)C(C(C)CC)NS(=O)(=O)Cc2ccccc2)N
Canonical SMILESCACTVS3.341 CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc2ccc(cc2)C(N)=N
Canonical SMILESOpenEye OEToolkits1.5.0 [H]/N=C(/c1ccc(cc1)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]([C@H](C)CC)NS(=O)(=O)Cc2ccccc2)\N
InChIInChI1.03 InChI=1S/C26H36N6O5S/c1-3-17(2)23(32-38(36,37)16-19-7-5-4-6-8-19)26(35)31-21(13-14-22(27)33)25(34)30-15-18-9-11-20(12-10-18)24(28)29/h4-12,17,21,23,32H,3,13-16H2,1-2H3,(H2,27,33)(H3,28,29)(H,30,34)(H,31,35)/t17-,21+,23-/m1/s1
InChIKeyInChI1.03 RKXCEYZSZWJMTQ-FRGLQRNOSA-N

Related Resource References

Resource NameReference
PubChem 24851685