786

(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide

Created:2010-08-03
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count68
Chiral Atom Count4
Bond Count71
Aromatic Bond Count17
2D diagram of 786
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Chemical Component Summary

Name(2R,3R)-2,3-dihydroxy-4-{(2R)-2-[2-(methylamino)-5-(methylsulfonyl)-1,3-thiazol-4-yl]pyrrolidin-1-yl}-4-oxo-N-{(1R)-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}butanamide
Systematic Name (OpenEye OEToolkits)(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-5-methylsulfonyl-1,3-thiazol-4-yl]pyrrolidin-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
FormulaC24 H30 N6 O6 S2
Molecular Weight562.662
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(NC(c2ccc(n1nccc1)cc2)C)C(O)C(O)C(=O)N4C(c3nc(sc3S(=O)(=O)C)NC)CCC4
SMILESCACTVS3.370CNc1sc(c(n1)[CH]2CCCN2C(=O)[CH](O)[CH](O)C(=O)N[CH](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.7.0CC(c1ccc(cc1)n2cccn2)NC(=O)C(C(C(=O)N3CCCC3c4c(sc(n4)NC)S(=O)(=O)C)O)O
Canonical SMILESCACTVS3.370 CNc1sc(c(n1)[C@H]2CCCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c3ccc(cc3)n4cccn4)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.7.0 C[C@H](c1ccc(cc1)n2cccn2)NC(=O)[C@@H]([C@H](C(=O)N3CCC[C@@H]3c4c(sc(n4)NC)S(=O)(=O)C)O)O
InChIInChI1.03 InChI=1S/C24H30N6O6S2/c1-14(15-7-9-16(10-8-15)30-13-5-11-26-30)27-21(33)19(31)20(32)22(34)29-12-4-6-17(29)18-23(38(3,35)36)37-24(25-2)28-18/h5,7-11,13-14,17,19-20,31-32H,4,6,12H2,1-3H3,(H,25,28)(H,27,33)/t14-,17-,19-,20-/m1/s1
InChIKeyInChI1.03 QFHBCQAIZQPRLF-SJFSSXKUSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL1738754
PubChem 51035425
ChEMBL CHEMBL1738754