KU5

2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide

Created: 2017-07-11
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count63
Chiral Atom Count1
Bond Count66
Aromatic Bond Count12
2D diagram of KU5
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Chemical Component Summary

Name2-[(2S)-1-{[(2-chlorophenyl)sulfanyl]acetyl}pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-[2-(phenylsulfonyl)ethyl]-1,6-dihydropyrimidine-4-carboxamide
SynonymsSRI-30024
Systematic Name (OpenEye OEToolkits)2-[(2~{S})-1-[2-(2-chlorophenyl)sulfanylethanoyl]pyrrolidin-2-yl]-5-oxidanyl-6-oxidanylidene-~{N}-[2-(phenylsulfonyl)ethyl]-1~{H}-pyrimidine-4-carboxamide
FormulaC25 H25 Cl N4 O6 S2
Molecular Weight577.072
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=2(NC(C(=C(C(=O)NCCS(c1ccccc1)(=O)=O)N=2)O)=O)C3CCCN3C(CSc4ccccc4Cl)=O
SMILESCACTVS3.385OC1=C(N=C(NC1=O)[CH]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
SMILESOpenEye OEToolkits2.0.6c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)C3CCCN3C(=O)CSc4ccccc4Cl)O
Canonical SMILESCACTVS3.385 OC1=C(N=C(NC1=O)[C@@H]2CCCN2C(=O)CSc3ccccc3Cl)C(=O)NCC[S](=O)(=O)c4ccccc4
Canonical SMILESOpenEye OEToolkits2.0.6 c1ccc(cc1)S(=O)(=O)CCNC(=O)C2=C(C(=O)NC(=N2)[C@@H]3CCCN3C(=O)CSc4ccccc4Cl)O
InChIInChI1.03 InChI=1S/C25H25ClN4O6S2/c26-17-9-4-5-11-19(17)37-15-20(31)30-13-6-10-18(30)23-28-21(22(32)25(34)29-23)24(33)27-12-14-38(35,36)16-7-2-1-3-8-16/h1-5,7-9,11,18,32H,6,10,12-15H2,(H,27,33)(H,28,29,34)/t18-/m0/s1
InChIKeyInChI1.03 QBUADGUVTJBDDK-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 131953468, 135567361