L4J

N-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide

Created: 2019-02-06
Last modified:  2019-10-09

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Chemical Details

Formal Charge0
Atom Count95
Chiral Atom Count2
Bond Count97
Aromatic Bond Count12
2D diagram of L4J
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Chemical Component Summary

NameN-(2-methylpropyl)-N~2~-{[(4S)-17-[(methylsulfonyl)(propyl)amino]-2-oxo-3-azatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaen-4-yl]methyl}-L-norleucinamide
Systematic Name (OpenEye OEToolkits)(2~{S})-~{N}-(2-methylpropyl)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(18),6(20),7,9,15(19),16-hexaen-4-yl]methylamino]hexanamide
FormulaC34 H52 N4 O4 S
Molecular Weight612.866
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01c32cccc(CC(NC(=O)c1cc(cc(c1)CCCC2)N(CCC)S(=O)(C)=O)CNC(C(=O)NCC(C)C)CCCC)c3
SMILESCACTVS3.385CCCC[CH](NC[CH]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C
SMILESOpenEye OEToolkits2.0.7CCCCC(C(=O)NCC(C)C)NCC1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1
Canonical SMILESCACTVS3.385 CCCC[C@H](NC[C@@H]1Cc2cccc(CCCCc3cc(cc(c3)C(=O)N1)N(CCC)[S](C)(=O)=O)c2)C(=O)NCC(C)C
Canonical SMILESOpenEye OEToolkits2.0.7 CCCC[C@@H](C(=O)NCC(C)C)NC[C@@H]1Cc2cccc(c2)CCCCc3cc(cc(c3)N(CCC)S(=O)(=O)C)C(=O)N1
InChIInChI1.03 InChI=1S/C34H52N4O4S/c1-6-8-16-32(34(40)36-23-25(3)4)35-24-30-20-27-15-11-14-26(18-27)12-9-10-13-28-19-29(33(39)37-30)22-31(21-28)38(17-7-2)43(5,41)42/h11,14-15,18-19,21-22,25,30,32,35H,6-10,12-13,16-17,20,23-24H2,1-5H3,(H,36,40)(H,37,39)/t30-,32-/m0/s1
InChIKeyInChI1.03 JRTACURQOKVHSE-CDZUIXILSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL385374
PubChem 11606910
ChEMBL CHEMBL385374