OEB

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

Created: 2020-02-28
Last modified:  2021-03-01

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Chemical Details

Formal Charge0
Atom Count83
Chiral Atom Count1
Bond Count87
Aromatic Bond Count23
2D diagram of OEB
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Chemical Component Summary

Name5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
SynonymsSR92
Systematic Name (OpenEye OEToolkits)5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-oxidanylidene-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
FormulaC34 H39 N7 O3
Molecular Weight593.719
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)NC(CCC4CCCCC4)C(=O)NCc5ccncc5)N
Canonical SMILESCACTVS3.385 Nc1n(ncc1C(=O)NCc2ccc(cc2)C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCc4ccncc4)c5ccccc5
Canonical SMILESOpenEye OEToolkits2.0.7 c1ccc(cc1)n2c(c(cn2)C(=O)NCc3ccc(cc3)C(=O)N[C@@H](CCC4CCCCC4)C(=O)NCc5ccncc5)N
InChIInChI1.03 InChI=1S/C34H39N7O3/c35-31-29(23-39-41(31)28-9-5-2-6-10-28)33(43)37-21-25-11-14-27(15-12-25)32(42)40-30(16-13-24-7-3-1-4-8-24)34(44)38-22-26-17-19-36-20-18-26/h2,5-6,9-12,14-15,17-20,23-24,30H,1,3-4,7-8,13,16,21-22,35H2,(H,37,43)(H,38,44)(H,40,42)/t30-/m0/s1
InChIKeyInChI1.03 SYJAXZVNUTWQPV-PMERELPUSA-N

Related Resource References

Resource NameReference
PubChem 145994864