(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

C180H235F15N28O16 — CID 158231824

IUPAC(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@@H]2[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F3N7O4.C45H57F6N7O4.C45H60F3N7O4.C44H58F3N7O4/c1-9-25(6)44(58)53-41(24(4)5)46(60)56-20-27-14-34(27)39(56)22-55-38-13-11-29(48)17-37(38)52-43(55)42-35(32-12-10-28(47)16-36(32)51-42)18-31-15-30(49)21-54(31)45(59)33(23(2)3)19-40(57)26(7)50-8;1-9-25(6)41(60)55-38(24(4)5)43(62)58-22-45(50,51)19-30(58)20-56-36-13-11-28(47)15-35(36)54-40(56)39-33(31-12-10-27(46)14-34(31)53-39)16-29-18-44(48,49)21-57(29)42(61)32(23(2)3)17-37(59)26(7)52-8;1-9-25(3)42(57)52-40(45(5,6)7)44(59)54-23-30(48)19-32(54)24-55-37-16-14-29(47)21-36(37)51-41(55)39-34(33-15-13-28(46)20-35(33)50-39)22-31-12-11-17-53(31)43(58)27(10-2)18-38(56)26(4)49-8;1-8-25(5)42(56)51-39(24(3)4)44(58)53-22-30(47)18-32(53)23-54-37-15-13-29(46)20-36(37)50-41(54)40-34(33-14-12-28(45)19-35(33)49-40)21-31-11-10-16-52(31)43(57)27(9-2)17-38(55)26(6)48-7/h10-13,16-17,23-27,30-31,33-34,39,41,50-51H,9,14-15,18-22H2,1-8H3,(H,53,58);10-15,23-26,29-30,32,38,52-53H,9,16-22H2,1-8H3,(H,55,60);13-16,20-21,25-27,30-32,40,49-50H,9-12,17-19,22-24H2,1-8H3,(H,52,57);12-15,19-20,24-27,30-32,39,48-49H,8-11,16-18,21-23H2,1-7H3,(H,51,56)/t25-,26+,27+,30+,31+,33+,34+,39-,41+;25-,26+,29-,30+,32+,38+;25-,26+,27-,30+,31+,32+,40-;25-,26+,27-,30+,31+,32+,39+/m1111/s1
InChIKeyGELURTJFSAXCCU-QNKZQKLQSA-N
MW3332.01 g/mol
LogP28.14
Rot. Bonds63

About (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 158231824) has the molecular formula C180H235F15N28O16 and a molecular weight of 3332.01 g/mol. Its IUPAC name is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
PubChem CID158231824
Molecular FormulaC180H235F15N28O16
Molecular Weight3332.01 g/mol
Exact Mass3329.82
IUPAC Name(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@@H]2[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[nH]c2cc(F)ccc12
InChIInChI=1S/C46H60F3N7O4.C45H57F6N7O4.C45H60F3N7O4.C44H58F3N7O4/c1-9-25(6)44(58)53-41(24(4)5)46(60)56-20-27-14-34(27)39(56)22-55-38-13-11-29(48)17-37(38)52-43(55)42-35(32-12-10-28(47)16-36(32)51-42)18-31-15-30(49)21-54(31)45(59)33(23(2)3)19-40(57)26(7)50-8;1-9-25(6)41(60)55-38(24(4)5)43(62)58-22-45(50,51)19-30(58)20-56-36-13-11-28(47)15-35(36)54-40(56)39-33(31-12-10-27(46)14-34(31)53-39)16-29-18-44(48,49)21-57(29)42(61)32(23(2)3)17-37(59)26(7)52-8;1-9-25(3)42(57)52-40(45(5,6)7)44(59)54-23-30(48)19-32(54)24-55-37-16-14-29(47)21-36(37)51-41(55)39-34(33-15-13-28(46)20-35(33)50-39)22-31-12-11-17-53(31)43(58)27(10-2)18-38(56)26(4)49-8;1-8-25(5)42(56)51-39(24(3)4)44(58)53-22-30(47)18-32(53)23-54-37-15-13-29(46)20-36(37)50-41(54)40-34(33-14-12-28(45)19-35(33)49-40)21-31-11-10-16-52(31)43(57)27(9-2)17-38(55)26(6)48-7/h10-13,16-17,23-27,30-31,33-34,39,41,50-51H,9,14-15,18-22H2,1-8H3,(H,53,58);10-15,23-26,29-30,32,38,52-53H,9,16-22H2,1-8H3,(H,55,60);13-16,20-21,25-27,30-32,40,49-50H,9-12,17-19,22-24H2,1-8H3,(H,52,57);12-15,19-20,24-27,30-32,39,48-49H,8-11,16-18,21-23H2,1-7H3,(H,51,56)/t25-,26+,27+,30+,31+,33+,34+,39-,41+;25-,26+,29-,30+,32+,38+;25-,26+,27-,30+,31+,32+,40-;25-,26+,27-,30+,31+,32+,39+/m1111/s1
InChIKeyGELURTJFSAXCCU-QNKZQKLQSA-N
XLogP28.14
TPSA529.72 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds63
Heavy Atoms239
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003332.01
LogP ≤ 528.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide (CID 158231824) is (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2CC(F)(F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@@H]2[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C(C)C)nc2cc(F)ccc21)C(C)C.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)(C)C)[nH]c2cc(F)ccc12.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](NC(=O)[C@H](C)CC)C(C)C)[nH]c2cc(F)ccc12.
What is the InChIKey of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is GELURTJFSAXCCU-QNKZQKLQSA-N. The full InChI is InChI=1S/C46H60F3N7O4.C45H57F6N7O4.C45H60F3N7O4.C44H58F3N7O4/c1-9-25(6)44(58)53-41(24(4)5)46(60)56-20-27-14-34(27)39(56)22-55-38-13-11-29(48)17-37(38)52-43(55)42-35(32-12-10-28(47)16-36(32)51-42)18-31-15-30(49)21-54(31)45(59)33(23(2)3)19-40(57)26(7)50-8;1-9-25(6)41(60)55-38(24(4)5)43(62)58-22-45(50,51)19-30(58)20-56-36-13-11-28(47)15-35(36)54-40(56)39-33(31-12-10-27(46)14-34(31)53-39)16-29-18-44(48,49)21-57(29)42(61)32(23(2)3)17-37(59)26(7)52-8;1-9-25(3)42(57)52-40(45(5,6)7)44(59)54-23-30(48)19-32(54)24-55-37-16-14-29(47)21-36(37)51-41(55)39-34(33-15-13-28(46)20-35(33)50-39)22-31-12-11-17-53(31)43(58)27(10-2)18-38(56)26(4)49-8;1-8-25(5)42(56)51-39(24(3)4)44(58)53-22-30(47)18-32(53)23-54-37-15-13-29(46)20-36(37)50-41(54)40-34(33-14-12-28(45)19-35(33)49-40)21-31-11-10-16-52(31)43(57)27(9-2)17-38(55)26(6)48-7/h10-13,16-17,23-27,30-31,33-34,39,41,50-51H,9,14-15,18-22H2,1-8H3,(H,53,58);10-15,23-26,29-30,32,38,52-53H,9,16-22H2,1-8H3,(H,55,60);13-16,20-21,25-27,30-32,40,49-50H,9-12,17-19,22-24H2,1-8H3,(H,52,57);12-15,19-20,24-27,30-32,39,48-49H,8-11,16-18,21-23H2,1-7H3,(H,51,56)/t25-,26+,27+,30+,31+,33+,34+,39-,41+;25-,26+,29-,30+,32+,38+;25-,26+,27-,30+,31+,32+,40-;25-,26+,27-,30+,31+,32+,39+/m1111/s1.
What are the key properties of (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide?
(2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 3332.01 g/mol, XLogP of 28.14, 63 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-1-[(2S)-2-[[2-[3-[[(2R)-4,4-difluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(2S,4S)-2-[[2-[3-[[(2S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]pyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[5-fluoro-2-[6-fluoro-3-[[(2R,4S)-4-fluoro-1-[(2S,5S)-5-(methylamino)-4-oxo-2-propan-2-ylhexanoyl]pyrrolidin-2-yl]methyl]-1H-indol-2-yl]benzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-3-methyl-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 158231824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).