(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide

C183H229F17N28O16 — CID 160587789

IUPAC(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-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)C2CC2)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[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)C)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21)C1CC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H61F4N7O4.C46H59F4N7O4.C45H53F6N7O4.C44H56F3N7O4/c1-5-26(2)46(61)56-43(29-11-12-29)48(63)58-24-33(52)18-35(58)25-59-41-16-14-31(50)20-40(41)55-45(59)44-38(36-15-13-30(49)19-39(36)54-44)21-34-17-32(51)23-57(34)47(62)37(22-42(60)27(3)53-4)28-9-7-6-8-10-28;1-8-24(2)43(59)54-40(26-9-10-26)45(61)56-22-30(50)16-32(56)23-57-38-14-12-28(48)18-37(38)53-42(57)41-34(33-13-11-27(47)17-36(33)52-41)19-31-15-29(49)21-55(31)44(60)35(46(4,5)6)20-39(58)25(3)51-7;1-5-23(2)41(60)55-38(26-8-9-26)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(25-6-7-25)17-37(59)24(3)52-4;1-7-23(4)42(56)51-34(9-3)44(58)54-20-26-14-32(26)38(54)22-53-37-13-11-28(46)18-36(37)50-41(53)40-33(31-12-10-27(45)17-35(31)49-40)19-30-16-29(47)21-52(30)43(57)25(8-2)15-39(55)24(5)48-6/h13-16,19-20,26-29,32-35,37,43,53-54H,5-12,17-18,21-25H2,1-4H3,(H,56,61);11-14,17-18,24-26,29-32,35,40,51-52H,8-10,15-16,19-23H2,1-7H3,(H,54,59);10-15,23-26,29-30,32,38,52-53H,5-9,16-22H2,1-4H3,(H,55,60);10-13,17-18,23-26,29-30,32,34,38,48-49H,7-9,14-16,19-22H2,1-6H3,(H,51,56)/t26-,27+,32+,33+,34+,35+,37+,43+;24-,25+,29+,30+,31+,32+,35-,40+;23-,24+,29-,30+,32+,38+;23-,24+,25-,26+,29+,30+,32+,34+,38-/m1111/s1
InChIKeyRCPOJHIBBKOZIV-MLYMWPEPSA-N
MW3399.99 g/mol
LogP27.98
Rot. Bonds63

About (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide (PubChem CID 160587789) has the molecular formula C183H229F17N28O16 and a molecular weight of 3399.99 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide
PubChem CID160587789
Molecular FormulaC183H229F17N28O16
Molecular Weight3399.99 g/mol
Exact Mass3397.77
IUPAC Name(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-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)C2CC2)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[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)C)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21)C1CC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12
InChIInChI=1S/C48H61F4N7O4.C46H59F4N7O4.C45H53F6N7O4.C44H56F3N7O4/c1-5-26(2)46(61)56-43(29-11-12-29)48(63)58-24-33(52)18-35(58)25-59-41-16-14-31(50)20-40(41)55-45(59)44-38(36-15-13-30(49)19-39(36)54-44)21-34-17-32(51)23-57(34)47(62)37(22-42(60)27(3)53-4)28-9-7-6-8-10-28;1-8-24(2)43(59)54-40(26-9-10-26)45(61)56-22-30(50)16-32(56)23-57-38-14-12-28(48)18-37(38)53-42(57)41-34(33-13-11-27(47)17-36(33)52-41)19-31-15-29(49)21-55(31)44(60)35(46(4,5)6)20-39(58)25(3)51-7;1-5-23(2)41(60)55-38(26-8-9-26)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(25-6-7-25)17-37(59)24(3)52-4;1-7-23(4)42(56)51-34(9-3)44(58)54-20-26-14-32(26)38(54)22-53-37-13-11-28(46)18-36(37)50-41(53)40-33(31-12-10-27(45)17-35(31)49-40)19-30-16-29(47)21-52(30)43(57)25(8-2)15-39(55)24(5)48-6/h13-16,19-20,26-29,32-35,37,43,53-54H,5-12,17-18,21-25H2,1-4H3,(H,56,61);11-14,17-18,24-26,29-32,35,40,51-52H,8-10,15-16,19-23H2,1-7H3,(H,54,59);10-15,23-26,29-30,32,38,52-53H,5-9,16-22H2,1-4H3,(H,55,60);10-13,17-18,23-26,29-30,32,34,38,48-49H,7-9,14-16,19-22H2,1-6H3,(H,51,56)/t26-,27+,32+,33+,34+,35+,37+,43+;24-,25+,29+,30+,31+,32+,35-,40+;23-,24+,29-,30+,32+,38+;23-,24+,25-,26+,29+,30+,32+,34+,38-/m1111/s1
InChIKeyRCPOJHIBBKOZIV-MLYMWPEPSA-N
XLogP27.98
TPSA529.72 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds63
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003399.99
LogP ≤ 527.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Analyze (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide (CID 160587789) is (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-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)C2CC2)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[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)C)nc2cc(F)ccc21)C1CC1.CC[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](F)C[C@H]1Cn1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](F)CN2C(=O)[C@@H](CC(=O)[C@H](C)NC)C2CCCCC2)nc2cc(F)ccc21)C1CC1.CC[C@H](CC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2[C@H]3C[C@H]3CN2C(=O)[C@H](CC)NC(=O)[C@H](C)CC)[nH]c2cc(F)ccc12.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
The InChIKey is RCPOJHIBBKOZIV-MLYMWPEPSA-N. The full InChI is InChI=1S/C48H61F4N7O4.C46H59F4N7O4.C45H53F6N7O4.C44H56F3N7O4/c1-5-26(2)46(61)56-43(29-11-12-29)48(63)58-24-33(52)18-35(58)25-59-41-16-14-31(50)20-40(41)55-45(59)44-38(36-15-13-30(49)19-39(36)54-44)21-34-17-32(51)23-57(34)47(62)37(22-42(60)27(3)53-4)28-9-7-6-8-10-28;1-8-24(2)43(59)54-40(26-9-10-26)45(61)56-22-30(50)16-32(56)23-57-38-14-12-28(48)18-37(38)53-42(57)41-34(33-13-11-27(47)17-36(33)52-41)19-31-15-29(49)21-55(31)44(60)35(46(4,5)6)20-39(58)25(3)51-7;1-5-23(2)41(60)55-38(26-8-9-26)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(25-6-7-25)17-37(59)24(3)52-4;1-7-23(4)42(56)51-34(9-3)44(58)54-20-26-14-32(26)38(54)22-53-37-13-11-28(46)18-36(37)50-41(53)40-33(31-12-10-27(45)17-35(31)49-40)19-30-16-29(47)21-52(30)43(57)25(8-2)15-39(55)24(5)48-6/h13-16,19-20,26-29,32-35,37,43,53-54H,5-12,17-18,21-25H2,1-4H3,(H,56,61);11-14,17-18,24-26,29-32,35,40,51-52H,8-10,15-16,19-23H2,1-7H3,(H,54,59);10-15,23-26,29-30,32,38,52-53H,5-9,16-22H2,1-4H3,(H,55,60);10-13,17-18,23-26,29-30,32,34,38,48-49H,7-9,14-16,19-22H2,1-6H3,(H,51,56)/t26-,27+,32+,33+,34+,35+,37+,43+;24-,25+,29+,30+,31+,32+,35-,40+;23-,24+,29-,30+,32+,38+;23-,24+,25-,26+,29+,30+,32+,34+,38-/m1111/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide has a molecular weight of 3399.99 g/mol, XLogP of 27.98, 63 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-tert-butyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-2-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S,5S)-2-cyclohexyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-1-cyclopropyl-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(1S)-1-cyclopropyl-2-[(2S)-2-[[2-[3-[[(2R)-1-[(2S,5S)-2-cyclopropyl-5-(methylamino)-4-oxohexanoyl]-4,4-difluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]-2-methylbutanamide;(2R)-N-[(2S)-1-[(1S,2S,5R)-2-[[2-[3-[[(2R,4S)-1-[(2R,5S)-2-ethyl-5-(methylamino)-4-oxohexanoyl]-4-fluoropyrrolidin-2-yl]methyl]-6-fluoro-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]-1-oxobutan-2-yl]-2-methylbutanamide is sourced from PubChem (CID 160587789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).