methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)

C252H338Br5N55O60 — CID 159503081

IUPACmethyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)
SMILESCCCCC.CCCCC.CCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.CCCC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc5)ccc43)[C@@H]1C2.CCCC[C@@]12C[C@@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/3C50H66BrN11O12.C47H60BrN11O12.C45H56BrN11O12.2C5H12/c1-5-6-13-50-24-35(50)23-39(48(68)59-47-31(2)7-11-40(51)58-47)62(50)45(67)28-61-38-10-8-33(22-36(38)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-37(52)49(69)70-4;1-5-6-13-50-23-38(48(68)59-47-31(2)7-11-40(51)58-47)62(39(50)24-50)45(67)28-61-37-10-8-33(22-35(37)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-36(52)49(69)70-4;1-5-6-7-34-35-23-39(49(68)59-48-30(2)8-12-40(51)58-48)62(47(34)35)45(67)27-61-38-11-9-32(22-36(38)46(60-61)31(3)63)33-24-55-41(56-25-33)26-57-44(66)29-74-21-19-72-17-15-54-43(65)28-73-20-18-71-16-14-53-42(64)13-10-37(52)50(69)70-4;1-28-5-9-37(48)55-44(28)56-45(65)35-20-47(3)21-36(47)59(35)42(64)25-58-34-8-6-30(19-32(34)43(57-58)29(2)60)31-22-52-38(53-23-31)24-54-41(63)27-71-18-16-69-14-12-51-40(62)26-70-17-15-68-13-11-50-39(61)10-7-33(49)46(66)67-4;1-27(58)43-31-18-28(6-8-33(31)56(55-43)24-42(62)57-34-19-29(34)20-35(57)44(63)54-37-5-3-4-36(46)53-37)30-21-50-38(51-22-30)23-52-41(61)26-69-17-15-67-13-11-49-40(60)25-68-16-14-66-12-10-48-39(59)9-7-32(47)45(64)65-2;2*1-3-5-4-2/h7-8,10-11,22,25-26,35,37,39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);7-8,10-11,22,25-26,36,38-39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);8-9,11-12,22,24-25,34-35,37,39,47H,5-7,10,13-21,23,26-29,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);5-6,8-9,19,22-23,33,35-36H,7,10-18,20-21,24-27,49H2,1-4H3,(H,50,61)(H,51,62)(H,54,63)(H,55,56,65);3-6,8,18,21-22,29,32,34-35H,7,9-17,19-20,23-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,52,61)(H,53,54,63);2*3-5H2,1-2H3/t35-,37-,39-,50+;36-,38-,39+,50-;34?,35-,37-,39-,47+;33-,35-,36+,47-;29-,32+,34-,35+;;/m00001../s1
InChIKeyLZQFPKLWGOGRGH-QKASXKBYSA-N
MW5497.32 g/mol
LogP13.94
Rot. Bonds153

About methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)

methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) (PubChem CID 159503081) has the molecular formula C252H338Br5N55O60 and a molecular weight of 5497.32 g/mol. Its IUPAC name is methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane).

Molecular Properties

Compound Namemethyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)
PubChem CID159503081
Molecular FormulaC252H338Br5N55O60
Molecular Weight5497.32 g/mol
Exact Mass5489.10
IUPAC Namemethyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)
SMILESCCCCC.CCCCC.CCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.CCCC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc5)ccc43)[C@@H]1C2.CCCC[C@@]12C[C@@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1
InChIInChI=1S/3C50H66BrN11O12.C47H60BrN11O12.C45H56BrN11O12.2C5H12/c1-5-6-13-50-24-35(50)23-39(48(68)59-47-31(2)7-11-40(51)58-47)62(50)45(67)28-61-38-10-8-33(22-36(38)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-37(52)49(69)70-4;1-5-6-13-50-23-38(48(68)59-47-31(2)7-11-40(51)58-47)62(39(50)24-50)45(67)28-61-37-10-8-33(22-35(37)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-36(52)49(69)70-4;1-5-6-7-34-35-23-39(49(68)59-48-30(2)8-12-40(51)58-48)62(47(34)35)45(67)27-61-38-11-9-32(22-36(38)46(60-61)31(3)63)33-24-55-41(56-25-33)26-57-44(66)29-74-21-19-72-17-15-54-43(65)28-73-20-18-71-16-14-53-42(64)13-10-37(52)50(69)70-4;1-28-5-9-37(48)55-44(28)56-45(65)35-20-47(3)21-36(47)59(35)42(64)25-58-34-8-6-30(19-32(34)43(57-58)29(2)60)31-22-52-38(53-23-31)24-54-41(63)27-71-18-16-69-14-12-51-40(62)26-70-17-15-68-13-11-50-39(61)10-7-33(49)46(66)67-4;1-27(58)43-31-18-28(6-8-33(31)56(55-43)24-42(62)57-34-19-29(34)20-35(57)44(63)54-37-5-3-4-36(46)53-37)30-21-50-38(51-22-30)23-52-41(61)26-69-17-15-67-13-11-49-40(60)25-68-16-14-66-12-10-48-39(59)9-7-32(47)45(64)65-2;2*1-3-5-4-2/h7-8,10-11,22,25-26,35,37,39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);7-8,10-11,22,25-26,36,38-39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);8-9,11-12,22,24-25,34-35,37,39,47H,5-7,10,13-21,23,26-29,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);5-6,8-9,19,22-23,33,35-36H,7,10-18,20-21,24-27,49H2,1-4H3,(H,50,61)(H,51,62)(H,54,63)(H,55,56,65);3-6,8,18,21-22,29,32,34-35H,7,9-17,19-20,23-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,52,61)(H,53,54,63);2*3-5H2,1-2H3/t35-,37-,39-,50+;36-,38-,39+,50-;34?,35-,37-,39-,47+;33-,35-,36+,47-;29-,32+,34-,35+;;/m00001../s1
InChIKeyLZQFPKLWGOGRGH-QKASXKBYSA-N
XLogP13.94
TPSA1497.55 Ų
H-Bond Donors25
H-Bond Acceptors90
Rotatable Bonds153
Heavy Atoms372
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005497.32
LogP ≤ 513.94
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1090

Analyze methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) with MolForge

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Launch Full Analysis

Related Compounds

methyl N-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethyl]carbamate
CID 153407185
[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethyl] bis(2-methoxyethyl) phosphate
CID 158590636
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 135319023
methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridin-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 170077705
methyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-methoxy-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 170077187
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 135318159
(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-7-methylindazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-[(18-methoxy-18-oxooctadecanoyl)amino]-5-oxopentanoic acid
CID 162533574
(2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-3-cyclopropyl-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoic acid
CID 170077585
(2S,4R)-1-[2-[3-acetyl-5-[2-[4-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]-3-oxobutyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide;(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;methyl (2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate
CID 160838257
(2S)-8-[2-[2-[2-[2-[4-[5-[3-acetyl-1-[2-[(2S,4R)-2-[(6-bromo-2-pyridinyl)carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]-2-oxobutoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid
CID 160838259
(1R,3S,5R)-2-[2-[3-acetyl-5-[2-[(dimethylamino)methyl]pyrimidin-5-yl]indazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 135318155
(1S,3S)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-2-pyridinyl)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 126643481

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)?
The IUPAC name of methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) (CID 159503081) is methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane).
What is the SMILES notation for methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)?
The canonical SMILES for methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) is CCCCC.CCCCC.CCCCC1[C@@H]2[C@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.CCCC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C)N(C(=O)Cn3nc(C(C)=O)c4cc(-c5cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc5)ccc43)[C@@H]1C2.CCCC[C@@]12C[C@@H]1C[C@@H](C(=O)Nc1nc(Br)ccc1C)N2C(=O)Cn1nc(C(C)=O)c2cc(-c3cnc(CNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC)nc3)ccc21.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.COC(=O)[C@@H](N)CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCc1ncc(-c2ccc3c(c2)c(C(C)=O)nn3CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)cn1.
What is the InChIKey of methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)?
The InChIKey is LZQFPKLWGOGRGH-QKASXKBYSA-N. The full InChI is InChI=1S/3C50H66BrN11O12.C47H60BrN11O12.C45H56BrN11O12.2C5H12/c1-5-6-13-50-24-35(50)23-39(48(68)59-47-31(2)7-11-40(51)58-47)62(50)45(67)28-61-38-10-8-33(22-36(38)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-37(52)49(69)70-4;1-5-6-13-50-23-38(48(68)59-47-31(2)7-11-40(51)58-47)62(39(50)24-50)45(67)28-61-37-10-8-33(22-35(37)46(60-61)32(3)63)34-25-55-41(56-26-34)27-57-44(66)30-74-21-19-72-17-15-54-43(65)29-73-20-18-71-16-14-53-42(64)12-9-36(52)49(69)70-4;1-5-6-7-34-35-23-39(49(68)59-48-30(2)8-12-40(51)58-48)62(47(34)35)45(67)27-61-38-11-9-32(22-36(38)46(60-61)31(3)63)33-24-55-41(56-25-33)26-57-44(66)29-74-21-19-72-17-15-54-43(65)28-73-20-18-71-16-14-53-42(64)13-10-37(52)50(69)70-4;1-28-5-9-37(48)55-44(28)56-45(65)35-20-47(3)21-36(47)59(35)42(64)25-58-34-8-6-30(19-32(34)43(57-58)29(2)60)31-22-52-38(53-23-31)24-54-41(63)27-71-18-16-69-14-12-51-40(62)26-70-17-15-68-13-11-50-39(61)10-7-33(49)46(66)67-4;1-27(58)43-31-18-28(6-8-33(31)56(55-43)24-42(62)57-34-19-29(34)20-35(57)44(63)54-37-5-3-4-36(46)53-37)30-21-50-38(51-22-30)23-52-41(61)26-69-17-15-67-13-11-49-40(60)25-68-16-14-66-12-10-48-39(59)9-7-32(47)45(64)65-2;2*1-3-5-4-2/h7-8,10-11,22,25-26,35,37,39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);7-8,10-11,22,25-26,36,38-39H,5-6,9,12-21,23-24,27-30,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);8-9,11-12,22,24-25,34-35,37,39,47H,5-7,10,13-21,23,26-29,52H2,1-4H3,(H,53,64)(H,54,65)(H,57,66)(H,58,59,68);5-6,8-9,19,22-23,33,35-36H,7,10-18,20-21,24-27,49H2,1-4H3,(H,50,61)(H,51,62)(H,54,63)(H,55,56,65);3-6,8,18,21-22,29,32,34-35H,7,9-17,19-20,23-26,47H2,1-2H3,(H,48,59)(H,49,60)(H,52,61)(H,53,54,63);2*3-5H2,1-2H3/t35-,37-,39-,50+;36-,38-,39+,50-;34?,35-,37-,39-,47+;33-,35-,36+,47-;29-,32+,34-,35+;;/m00001../s1.
What are the key properties of methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane)?
methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) has a molecular weight of 5497.32 g/mol, XLogP of 13.94, 153 rotatable bonds, 25 hydrogen bond donors, and 90 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-1-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-6-butyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;methyl (2S)-5-[2-[2-[2-[2-[2-[2-[[5-[3-acetyl-1-[2-[(1R,3S,5R)-3-[(6-bromo-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]indazol-5-yl]pyrimidin-2-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-amino-5-oxopentanoate;bis(pentane) is sourced from PubChem (CID 159503081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).