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FH4

Summary
Name:N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
Formula:C39 H54 N6 O9 S
Formal charge:0
Formula weight:782.946 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-[(cyclopentyloxy)carbonyl]-3-methyl-L-valyl-(4R)-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-4-{[7-methoxy-3-(propan-2-yl)quinoxalin-2-yl]oxy}-L-prolinamide
OpenEye OEToolkits2.0.6cyclopentyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{S})-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-3-propan-2-yl-quinoxalin-2-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C5(C(NC1(C(/C=C)C1)C(=O)NS(C2(CC2)C)(=O)=O)=O)CC(Oc4c(nc3ccc(cc3n4)OC)C(C)C)CN5C(=O)C(C(C)(C)C)NC(OC6CCCC6)=O
InChIInChI1.03InChI=1S/C39H54N6O9S/c1-9-23-20-39(23,35(48)44-55(50,51)38(7)16-17-38)43-32(46)29-19-26(53-33-30(22(2)3)40-27-15-14-25(52-8)18-28(27)41-33)21-45(29)34(47)31(37(4,5)6)42-36(49)54-24-12-10-11-13-24/h9,14-15,18,22-24,26,29,31H,1,10-13,16-17,19-21H2,2-8H3,(H,42,49)(H,43,46)(H,44,48)/t23-,26-,29+,31-,39-/m1/s1
InChIKeyInChI1.03SXDJYVUXIXGZPI-GQBWDAOWSA-N
SMILES_CANONICALCACTVS3.385COc1ccc2nc(C(C)C)c(O[C@@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
SMILESCACTVS3.385COc1ccc2nc(C(C)C)c(O[CH]3C[CH](N(C3)C(=O)[CH](NC(=O)OC4CCCC4)C(C)(C)C)C(=O)N[C]5(C[CH]5C=C)C(=O)N[S](=O)(=O)C6(C)CC6)nc2c1
SMILES_CANONICALOpenEye OEToolkits2.0.6CC(C)c1c(nc2cc(ccc2n1)OC)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC4CCCC4)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6(CC6)C
SMILESOpenEye OEToolkits2.0.6CC(C)c1c(nc2cc(ccc2n1)OC)OC3CC(N(C3)C(=O)C(C(C)(C)C)NC(=O)OC4CCCC4)C(=O)NC5(CC5C=C)C(=O)NS(=O)(=O)C6(CC6)C

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