7I6

1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea

Created: 2013-02-15
Last modified:  2014-02-19

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Chemical Details

Formal Charge0
Atom Count64
Chiral Atom Count2
Bond Count66
Aromatic Bond Count12
2D diagram of 7I6
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Chemical Component Summary

Name1-(4-aminobenzyl)-3-[(2S)-4-(methylsulfanyl)-1-{(2R)-2-[2-(methylsulfanyl)phenyl]pyrrolidin-1-yl}-1-oxobutan-2-yl]urea
Systematic Name (OpenEye OEToolkits)1-[(4-aminophenyl)methyl]-3-[(2S)-4-methylsulfanyl-1-[(2R)-2-(2-methylsulfanylphenyl)pyrrolidin-1-yl]-1-oxidanylidene-butan-2-yl]urea
FormulaC24 H32 N4 O2 S2
Molecular Weight472.666
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N2C(c1c(SC)cccc1)CCC2)C(NC(=O)NCc3ccc(N)cc3)CCSC
SMILESCACTVS3.370CSCC[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[CH]2c3ccccc3SC
SMILESOpenEye OEToolkits1.7.6CSCCC(C(=O)N1CCCC1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N
Canonical SMILESCACTVS3.370 CSCC[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCC[C@@H]2c3ccccc3SC
Canonical SMILESOpenEye OEToolkits1.7.6 CSCC[C@@H](C(=O)N1CCC[C@@H]1c2ccccc2SC)NC(=O)NCc3ccc(cc3)N
InChIInChI1.03 InChI=1S/C24H32N4O2S2/c1-31-15-13-20(27-24(30)26-16-17-9-11-18(25)12-10-17)23(29)28-14-5-7-21(28)19-6-3-4-8-22(19)32-2/h3-4,6,8-12,20-21H,5,7,13-16,25H2,1-2H3,(H2,26,27,30)/t20-,21+/m0/s1
InChIKeyInChI1.03 SXQHCTVKKRKZEF-LEWJYISDSA-N

Related Resource References

Resource NameReference
PubChem 72771088
ChEMBL CHEMBL3797711