0NW

3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide

Created: 2012-03-27
Last modified:  2012-03-27

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Chemical Details

Formal Charge0
Atom Count73
Chiral Atom Count1
Bond Count76
Aromatic Bond Count18
2D diagram of 0NW
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Chemical Component Summary

Name3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide
Systematic Name (OpenEye OEToolkits)3-[(2S)-3-[4-(2-azanylethyl)piperidin-1-yl]-2-[[3-(2,4-dichlorophenyl)phenyl]sulfonylamino]-3-oxidanylidene-propyl]benzenecarboximidamide
FormulaC29 H33 Cl2 N5 O3 S
Molecular Weight602.575
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4
SMILESCACTVS3.370NCC[CH]1CCN(CC1)C(=O)[CH](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(=N)N)CC(C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl
Canonical SMILESCACTVS3.370 NCC[C@@H]1CCN(CC1)C(=O)[C@H](Cc2cccc(c2)C(N)=N)N[S](=O)(=O)c3cccc(c3)c4ccc(Cl)cc4Cl
Canonical SMILESOpenEye OEToolkits1.7.6 [H]/N=C(\c1cccc(c1)C[C@@H](C(=O)N2CCC(CC2)CCN)NS(=O)(=O)c3cccc(c3)c4ccc(cc4Cl)Cl)/N
InChIInChI1.03 InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1
InChIKeyInChI1.03 ZLCINVZAICQINL-MHZLTWQESA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3219079
PubChem 50939649
ChEMBL CHEMBL3219079