8OJ

(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide

Created:2017-02-22
Last modified:  2017-07-12

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count1
Bond Count65
Aromatic Bond Count11
2D diagram of 8OJ
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Chemical Component Summary

Name(S)-N-(3-methyl-1-(methylamino)-1-oxobutan-2-yl)-5-(4-(((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-yl)thio)methyl)phenyl)furan-2-carboxamide
Systematic Name (OpenEye OEToolkits)~{N}-[(2~{S})-3-methyl-1-(methylamino)-1-oxidanylidene-butan-2-yl]-5-[4-[(4-oxidanylidene-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanylmethyl]phenyl]furan-2-carboxamide
FormulaC25 H28 N4 O4 S
Molecular Weight480.579
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01CNC(C(C(C)C)NC(=O)c1oc(cc1)c4ccc(CSC3=NC=2CCCC=2C(N3)=O)cc4)=O
SMILESCACTVS3.385CNC(=O)[CH](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
SMILESOpenEye OEToolkits2.0.6CC(C)C(C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
Canonical SMILESCACTVS3.385 CNC(=O)[C@@H](NC(=O)c1oc(cc1)c2ccc(CSC3=NC4=C(CCC4)C(=O)N3)cc2)C(C)C
Canonical SMILESOpenEye OEToolkits2.0.6 CC(C)[C@@H](C(=O)NC)NC(=O)c1ccc(o1)c2ccc(cc2)CSC3=NC4=C(CCC4)C(=O)N3
InChIInChI1.03 InChI=1S/C25H28N4O4S/c1-14(2)21(24(32)26-3)28-23(31)20-12-11-19(33-20)16-9-7-15(8-10-16)13-34-25-27-18-6-4-5-17(18)22(30)29-25/h7-12,14,21H,4-6,13H2,1-3H3,(H,26,32)(H,28,31)(H,27,29,30)/t21-/m0/s1
InChIKeyInChI1.03 AHTVZGHNJWEFAC-NRFANRHFSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL4069824
PubChem 137348732
ChEMBL CHEMBL4069824