(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate

C230H316Br4N28O70 — CID 159357617

IUPAC(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)cc12.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)cc12.COC(=O)[C@@H](N)CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12.COC(=O)[C@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C67H96BrN7O19.C66H94BrN7O19.C49H64BrN7O16.C48H62BrN7O16/c1-44-23-28-55(68)71-64(44)72-65(84)51-37-67(3)38-54(67)75(51)58(80)39-74-50-27-25-47(36-48(50)61(73-74)45(2)76)93-52-40-91-63-53(41-92-62(52)63)94-60(83)43-90-35-33-88-31-29-69-57(79)42-89-34-32-87-30-19-20-46(77)24-26-49(66(85)86-4)70-56(78)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-59(81)82;1-43-22-27-54(67)70-63(43)71-64(83)50-36-66(3)37-53(66)74(50)57(79)38-73-49-26-24-46(35-47(49)60(72-73)44(2)75)92-51-39-90-62-52(40-91-61(51)62)93-59(82)42-89-34-32-87-30-28-68-56(78)41-88-33-31-86-29-18-19-45(76)23-25-48(65(84)85)69-55(77)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-58(80)81;1-28-7-12-39(50)53-46(28)54-47(63)35-21-49(3)22-38(49)57(35)41(61)23-56-34-11-9-31(20-32(34)43(55-56)29(2)58)72-36-24-70-45-37(25-71-44(36)45)73-42(62)27-69-19-17-67-15-13-52-40(60)26-68-18-16-66-14-5-6-30(59)8-10-33(51)48(64)65-4;1-27-6-11-38(49)52-45(27)53-46(62)34-20-48(3)21-37(48)56(34)40(60)22-55-33-10-8-30(19-31(33)42(54-55)28(2)57)71-35-23-69-44-36(24-70-43(35)44)72-41(61)26-68-18-16-66-14-12-51-39(59)25-67-17-15-65-13-4-5-29(58)7-9-32(50)47(63)64/h23,25,27-28,36,49,51-54,62-63H,5-22,24,26,29-35,37-43H2,1-4H3,(H,69,79)(H,70,78)(H,81,82)(H,71,72,84);22,24,26-27,35,48,50-53,61-62H,4-21,23,25,28-34,36-42H2,1-3H3,(H,68,78)(H,69,77)(H,80,81)(H,84,85)(H,70,71,83);7,9,11-12,20,33,35-38,44-45H,5-6,8,10,13-19,21-27,51H2,1-4H3,(H,52,60)(H,53,54,63);6,8,10-11,19,32,34-37,43-44H,4-5,7,9,12-18,20-26,50H2,1-3H3,(H,51,59)(H,63,64)(H,52,53,62)/t49-,51-,52+,53+,54+,62+,63+,67-;48-,50-,51+,52+,53+,61+,62+,66-;33-,35-,36+,37+,38+,44+,45+,49-;32-,34-,35+,36+,37+,43+,44+,48-/m0000/s1
InChIKeyLICWVEHVXATUFO-VROMNZLUSA-N
MW4912.80 g/mol
LogP18.76
Rot. Bonds152

About (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate

(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate (PubChem CID 159357617) has the molecular formula C230H316Br4N28O70 and a molecular weight of 4912.80 g/mol. Its IUPAC name is (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate.

Molecular Properties

Compound Name(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate
PubChem CID159357617
Molecular FormulaC230H316Br4N28O70
Molecular Weight4912.80 g/mol
Exact Mass4905.88
IUPAC Name(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)cc12.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)cc12.COC(=O)[C@@H](N)CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12.COC(=O)[C@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12)NC(=O)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C67H96BrN7O19.C66H94BrN7O19.C49H64BrN7O16.C48H62BrN7O16/c1-44-23-28-55(68)71-64(44)72-65(84)51-37-67(3)38-54(67)75(51)58(80)39-74-50-27-25-47(36-48(50)61(73-74)45(2)76)93-52-40-91-63-53(41-92-62(52)63)94-60(83)43-90-35-33-88-31-29-69-57(79)42-89-34-32-87-30-19-20-46(77)24-26-49(66(85)86-4)70-56(78)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-59(81)82;1-43-22-27-54(67)70-63(43)71-64(83)50-36-66(3)37-53(66)74(50)57(79)38-73-49-26-24-46(35-47(49)60(72-73)44(2)75)92-51-39-90-62-52(40-91-61(51)62)93-59(82)42-89-34-32-87-30-28-68-56(78)41-88-33-31-86-29-18-19-45(76)23-25-48(65(84)85)69-55(77)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-58(80)81;1-28-7-12-39(50)53-46(28)54-47(63)35-21-49(3)22-38(49)57(35)41(61)23-56-34-11-9-31(20-32(34)43(55-56)29(2)58)72-36-24-70-45-37(25-71-44(36)45)73-42(62)27-69-19-17-67-15-13-52-40(60)26-68-18-16-66-14-5-6-30(59)8-10-33(51)48(64)65-4;1-27-6-11-38(49)52-45(27)53-46(62)34-20-48(3)21-37(48)56(34)40(60)22-55-33-10-8-30(19-31(33)42(54-55)28(2)57)71-35-23-69-44-36(24-70-43(35)44)72-41(61)26-68-18-16-66-14-12-51-39(59)25-67-17-15-65-13-4-5-29(58)7-9-32(50)47(63)64/h23,25,27-28,36,49,51-54,62-63H,5-22,24,26,29-35,37-43H2,1-4H3,(H,69,79)(H,70,78)(H,81,82)(H,71,72,84);22,24,26-27,35,48,50-53,61-62H,4-21,23,25,28-34,36-42H2,1-3H3,(H,68,78)(H,69,77)(H,80,81)(H,84,85)(H,70,71,83);7,9,11-12,20,33,35-38,44-45H,5-6,8,10,13-19,21-27,51H2,1-4H3,(H,52,60)(H,53,54,63);6,8,10-11,19,32,34-37,43-44H,4-5,7,9,12-18,20-26,50H2,1-3H3,(H,51,59)(H,63,64)(H,52,53,62)/t49-,51-,52+,53+,54+,62+,63+,67-;48-,50-,51+,52+,53+,61+,62+,66-;33-,35-,36+,37+,38+,44+,45+,49-;32-,34-,35+,36+,37+,43+,44+,48-/m0000/s1
InChIKeyLICWVEHVXATUFO-VROMNZLUSA-N
XLogP18.76
TPSA1249.12 Ų
H-Bond Donors16
H-Bond Acceptors80
Rotatable Bonds152
Heavy Atoms332
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004912.80
LogP ≤ 518.76
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1080

Analyze (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate with MolForge

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Related Compounds

US11447465, Cmp No. T-72
CID 142420649
US11447465, Cmp No. T-51
CID 153298272
US11447465, Cmp No. T-52
CID 153298871
(1R,2S,5S)-3-[2-[5-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3-acetylindazol-1-yl]acetyl]-N-(6-bromo-3-cyclopropyl-2-pyridinyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 126618424
tert-butyl 18-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoate
CID 142420754
18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoic acid
CID 146404865
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 146404934
[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 153298381
[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-2-amino-3-methylbutanoate
CID 153298710
[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-[2-(2-aminoethoxy)ethoxy]acetate
CID 153298874
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-[2-[[(1R,3S,5R)-2-[2-[3-acetyl-5-(cyclopropylcarbamoyloxy)indazol-1-yl]acetyl]-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2-azabicyclo[3.1.0]hexan-5-yl]methylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 153536947
2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetic acid;(1R,3S,5R)-2-[2-[3-acetyl-5-(5-methylpyrimidin-2-yl)oxyindazol-1-yl]acetyl]-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;hydrochloride
CID 157071438

Frequently Asked Questions

What is the IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate?
The IUPAC name of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate (CID 159357617) is (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate.
What is the SMILES notation for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate?
The canonical SMILES for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](N)C(=O)O)cc12.CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Br)ccc3C)C[C@@]3(C)C[C@@H]23)c2ccc(O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)cc12.COC(=O)[C@@H](N)CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12.COC(=O)[C@H](CCC(=O)CCCOCCOCC(=O)NCCOCCOCC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1ccc2c(c1)c(C(C)=O)nn2CC(=O)N1[C@H](C(=O)Nc2nc(Br)ccc2C)C[C@@]2(C)C[C@@H]12)NC(=O)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate?
The InChIKey is LICWVEHVXATUFO-VROMNZLUSA-N. The full InChI is InChI=1S/C67H96BrN7O19.C66H94BrN7O19.C49H64BrN7O16.C48H62BrN7O16/c1-44-23-28-55(68)71-64(44)72-65(84)51-37-67(3)38-54(67)75(51)58(80)39-74-50-27-25-47(36-48(50)61(73-74)45(2)76)93-52-40-91-63-53(41-92-62(52)63)94-60(83)43-90-35-33-88-31-29-69-57(79)42-89-34-32-87-30-19-20-46(77)24-26-49(66(85)86-4)70-56(78)21-17-15-13-11-9-7-5-6-8-10-12-14-16-18-22-59(81)82;1-43-22-27-54(67)70-63(43)71-64(83)50-36-66(3)37-53(66)74(50)57(79)38-73-49-26-24-46(35-47(49)60(72-73)44(2)75)92-51-39-90-62-52(40-91-61(51)62)93-59(82)42-89-34-32-87-30-28-68-56(78)41-88-33-31-86-29-18-19-45(76)23-25-48(65(84)85)69-55(77)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-21-58(80)81;1-28-7-12-39(50)53-46(28)54-47(63)35-21-49(3)22-38(49)57(35)41(61)23-56-34-11-9-31(20-32(34)43(55-56)29(2)58)72-36-24-70-45-37(25-71-44(36)45)73-42(62)27-69-19-17-67-15-13-52-40(60)26-68-18-16-66-14-5-6-30(59)8-10-33(51)48(64)65-4;1-27-6-11-38(49)52-45(27)53-46(62)34-20-48(3)21-37(48)56(34)40(60)22-55-33-10-8-30(19-31(33)42(54-55)28(2)57)71-35-23-69-44-36(24-70-43(35)44)72-41(61)26-68-18-16-66-14-12-51-39(59)25-67-17-15-65-13-4-5-29(58)7-9-32(50)47(63)64/h23,25,27-28,36,49,51-54,62-63H,5-22,24,26,29-35,37-43H2,1-4H3,(H,69,79)(H,70,78)(H,81,82)(H,71,72,84);22,24,26-27,35,48,50-53,61-62H,4-21,23,25,28-34,36-42H2,1-3H3,(H,68,78)(H,69,77)(H,80,81)(H,84,85)(H,70,71,83);7,9,11-12,20,33,35-38,44-45H,5-6,8,10,13-19,21-27,51H2,1-4H3,(H,52,60)(H,53,54,63);6,8,10-11,19,32,34-37,43-44H,4-5,7,9,12-18,20-26,50H2,1-3H3,(H,51,59)(H,63,64)(H,52,53,62)/t49-,51-,52+,53+,54+,62+,63+,67-;48-,50-,51+,52+,53+,61+,62+,66-;33-,35-,36+,37+,38+,44+,45+,49-;32-,34-,35+,36+,37+,43+,44+,48-/m0000/s1.
What are the key properties of (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate?
(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate has a molecular weight of 4912.80 g/mol, XLogP of 18.76, 152 rotatable bonds, 16 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoic acid;18-[[(1S)-7-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid;18-[[(2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-1-methoxy-1,5-dioxooctan-2-yl]amino]-18-oxooctadecanoic acid;methyl (2S)-8-[2-[2-[2-[2-[2-[[(3R,3aR,6R,6aR)-3-[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]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-2-amino-5-oxooctanoate is sourced from PubChem (CID 159357617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).