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FHD

Summary
Name:3-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide
Formula:C36 H49 Cl N6 O9 S
Formal charge:0
Formula weight:777.327 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.013-methyl-N-[(pentyloxy)carbonyl]-L-valyl-(4R)-4-[(3-chloro-7-methoxyquinoxalin-2-yl)oxy]-N-[(1R,2S)-2-ethenyl-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-L-prolinamide
OpenEye OEToolkits2.0.6pentyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-4-(3-chloranyl-7-methoxy-quinoxalin-2-yl)oxy-2-[[(1~{R},2~{S})-2-ethenyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C1(CC(CN1C(C(C(C)(C)C)NC(=O)OCCCCC)=O)Oc3c(nc2ccc(cc2n3)OC)Cl)C(NC4(C(/C=C)C4)C(NS(C5(CC5)C)(=O)=O)=O)=O
InChIInChI1.03InChI=1S/C36H49ClN6O9S/c1-8-10-11-16-51-33(47)40-27(34(3,4)5)31(45)43-20-23(52-30-28(37)38-24-13-12-22(50-7)17-25(24)39-30)18-26(43)29(44)41-36(19-21(36)9-2)32(46)42-53(48,49)35(6)14-15-35/h9,12-13,17,21,23,26-27H,2,8,10-11,14-16,18-20H2,1,3-7H3,(H,40,47)(H,41,44)(H,42,46)/t21-,23-,26+,27-,36-/m1/s1
InChIKeyInChI1.03GCSLYGDUYMRXAE-BTMIYQIWSA-N
SMILES_CANONICALCACTVS3.385CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C
SMILESCACTVS3.385CCCCCOC(=O)N[CH](C(=O)N1C[CH](C[CH]1C(=O)N[C]2(C[CH]2C=C)C(=O)N[S](=O)(=O)C3(C)CC3)Oc4nc5cc(OC)ccc5nc4Cl)C(C)(C)C
SMILES_CANONICALOpenEye OEToolkits2.0.6CCCCCOC(=O)N[C@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(C)C
SMILESOpenEye OEToolkits2.0.6CCCCCOC(=O)NC(C(=O)N1CC(CC1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3(CC3)C)Oc4c(nc5ccc(cc5n4)OC)Cl)C(C)(C)C

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PDB entries from 2024-03-27

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