L3J

(E)-N-(2-methylpropylidene)-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}-D-threoninamide

Created: 2019-02-05
Last modified:  2019-10-09

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Chemical Details

Formal Charge0
Atom Count88
Chiral Atom Count3
Bond Count90
Aromatic Bond Count12
2D diagram of L3J
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Chemical Component Summary

Name(E)-N-(2-methylpropylidene)-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}-D-threoninamide
Systematic Name (OpenEye OEToolkits)(~{N}~{E},2~{R},3~{S})-~{N}-(2-methylpropylidene)-2-[[(4~{S})-17-[methylsulfonyl(propyl)amino]-2-oxidanylidene-3-azatricyclo[13.3.1.1^{6,10}]icosa-1(18),6,8,10(20),15(19),16-hexaen-4-yl]methylamino]-3-oxidanyl-butanamide
FormulaC32 H46 N4 O5 S
Molecular Weight598.796
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(\C=N\C(C(NCC2NC(=O)c1cc(cc(N(CCC)S(C)(=O)=O)c1)CCCCc3cccc(C2)c3)C(C)O)=O)(C)C
SMILESCACTVS3.385CCCN(c1cc2CCCCc3cccc(C[CH](CN[CH]([CH](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O
SMILESOpenEye OEToolkits2.0.7CCCN(c1cc2cc(c1)C(=O)NC(Cc3cccc(c3)CCCC2)CNC(C(C)O)C(=O)N=CC(C)C)S(=O)(=O)C
Canonical SMILESCACTVS3.385 CCCN(c1cc2CCCCc3cccc(C[C@@H](CN[C@H]([C@H](C)O)C(=O)N=CC(C)C)NC(=O)c(c2)c1)c3)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits2.0.7 CCCN(c1cc2cc(c1)C(=O)N[C@@H](Cc3cccc(c3)CCCC2)CN[C@H]([C@H](C)O)C(=O)/N=C/C(C)C)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C32H46N4O5S/c1-6-14-36(42(5,40)41)29-18-26-11-8-7-10-24-12-9-13-25(15-24)17-28(35-31(38)27(16-26)19-29)21-33-30(23(4)37)32(39)34-20-22(2)3/h9,12-13,15-16,18-20,22-23,28,30,33,37H,6-8,10-11,14,17,21H2,1-5H3,(H,35,38)/b34-20+/t23-,28-,30+/m0/s1
InChIKeyInChI1.03 DQMUZJCEBNKYBU-PQJSMVLXSA-N