6SH

5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

Created: 2016-06-15
Last modified:  2016-07-06

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count1
Bond Count74
Aromatic Bond Count17
2D diagram of 6SH
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Chemical Component Summary

Name5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Systematic Name (OpenEye OEToolkits)5-azanyl-~{N}-[[4-[[(2~{S})-1-azanyl-4-cyclohexyl-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
FormulaC28 H34 N6 O3
Molecular Weight502.608
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NC(=O)[CH](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
SMILESOpenEye OEToolkits2.0.5c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)N)N
Canonical SMILESCACTVS3.385 NC(=O)[C@H](CCC1CCCCC1)NC(=O)c2ccc(CNC(=O)c3cnn(c3N)c4ccccc4)cc2
Canonical SMILESOpenEye OEToolkits2.0.5 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)N)N
InChIInChI1.03 InChI=1S/C28H34N6O3/c29-25-23(18-32-34(25)22-9-5-2-6-10-22)28(37)31-17-20-11-14-21(15-12-20)27(36)33-24(26(30)35)16-13-19-7-3-1-4-8-19/h2,5-6,9-12,14-15,18-19,24H,1,3-4,7-8,13,16-17,29H2,(H2,30,35)(H,31,37)(H,33,36)/t24-/m0/s1
InChIKeyInChI1.03 RXVCNLNARLCLHQ-DEOSSOPVSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3939964
PubChem 121232441
ChEMBL CHEMBL3939964