Z1E

N-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide


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Chemical Component Summary

NameN-(tert-butoxycarbonyl)-3-methyl-L-valyl-(4R)-4-[(7-chloro-4-methoxyisoquinolin-1-yl)oxy]-N-[(1R,2R)-1-[(cyclopropylsulfonyl)carbamoyl]-2-(difluoromethyl)cyclopropyl]-L-prolinamide
Identifiers~{tert}-butyl ~{N}-[(2~{S})-1-[(2~{S},4~{R})-2-[[(1~{R},2~{R})-2-[bis(fluoranyl)methyl]-1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-chloranyl-4-methoxy-isoquinolin-1-yl)oxy-pyrrolidin-1-yl]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
FormulaC34 H44 Cl F2 N5 O9 S
Molecular Weight772.256
TypeNON-POLYMER
Isomeric SMILESCC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C(F)F)C(=O)NS(=O)(=O)C3CC3)Oc4c5cc(ccc5c(cn4)OC)Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C34H44ClF2N5O9S/c1-32(2,3)25(39-31(46)51-33(4,5)6)29(44)42-16-18(50-28-21-12-17(35)8-11-20(21)24(49-7)15-38-28)13-23(42)27(43)40-34(14-22(34)26(36)37)30(45)41-52(47,48)19-9-10-19/h8,11-12,15,18-19,22-23,25-26H,9-10,13-14,16H2,1-7H3,(H,39,46)(H,40,43)(H,41,45)/t18-,22+,23+,25-,34-/m1/s1
InChIKeyPSVSXONHXYMVQH-GGFAASIMSA-N

Chemical Details

Formal Charge0
Atom Count96
Chiral Atom Count5
Bond Count100
Aromatic Bond Count11

Related Resource References

Resource NameReference
PubChem 132471856
ChEMBL CHEMBL4160876