2VC

N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

Created:2014-05-09
Last modified:  2014-11-12

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Chemical Details

Formal Charge0
Atom Count81
Chiral Atom Count2
Bond Count83
Aromatic Bond Count12
2D diagram of 2VC
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Chemical Component Summary

NameN-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(2S)-5-carbamimidamidooxy-1-oxidanylidene-1-[[(E,3S)-5-phenyl-1-pyrimidin-2-ylsulfonyl-pent-1-en-3-yl]amino]pentan-2-yl]-4-methyl-piperazine-1-carboxamide
FormulaC27 H39 N9 O5 S
Molecular Weight601.721
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ncccn2)CCc3ccccc3)CCCONC(=[N@H])N
SMILESCACTVS3.385CN1CCN(CC1)C(=O)N[CH](CCCONC(N)=N)C(=O)N[CH](CCc2ccccc2)C=C[S](=O)(=O)c3ncccn3
SMILESOpenEye OEToolkits1.9.2CN1CCN(CC1)C(=O)NC(CCCONC(=N)N)C(=O)NC(CCc2ccccc2)C=CS(=O)(=O)c3ncccn3
Canonical SMILESCACTVS3.385 CN1CCN(CC1)C(=O)N[C@@H](CCCONC(N)=N)C(=O)N[C@@H](CCc2ccccc2)/C=C/[S](=O)(=O)c3ncccn3
Canonical SMILESOpenEye OEToolkits1.9.2 [H]/N=C(/N)\NOCCC[C@@H](C(=O)N[C@@H](CCc1ccccc1)/C=C/S(=O)(=O)c2ncccn2)NC(=O)N3CCN(CC3)C
InChIInChI1.03 InChI=1S/C27H39N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,12-14,20,22-23H,5,9-11,15-19H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/b20-12+/t22-,23-/m0/s1
InChIKeyInChI1.03 FGWKPELIWHWYFZ-OBYRPWEKSA-N

Related Resource References

Resource NameReference
PubChem 90684386
ChEMBL CHEMBL3774432