(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

C287H421B5BrClN12O47S2 — CID 159067999

About (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride

(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (PubChem CID 159067999) has the molecular formula C287H421B5BrClN12O47S2 and a molecular weight of 5025.11 g/mol. Its IUPAC name is (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

Molecular Properties

• Compound Name: (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• PubChem CID: 159067999
• Molecular Formula: C287H421B5BrClN12O47S2
• Molecular Weight: 5025.11 g/mol
• Exact Mass: 5020.97
• IUPAC Name: (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride
• SMILES: CC1(C)[C@@H]2CC3OB([C@@H](N)COCc4ccccc4)O[C@@]3(C)[C@H]1C2.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](COCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OC(C)(C)C.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)OC(C)(C)C)cc2)cc1.CCCCc1ccc(-c2ncc(C(=O)O)s2)cc1.CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1cnc(Br)s1.Cl
• InChI: InChI=1S/C67H97BN2O10.C60H91BN2O10.C59H90BN3O10.C47H70N2O8.C19H28BNO3.C16H25BO2.C14H15NO2S.C5H4BrNO2S.ClH/c1-13-15-18-25-52(38-55(71)26-21-27-57(72)51-34-32-50(33-35-51)49-30-28-47(29-31-49)22-16-14-2)64(76)70-62(46(6)78-65(7,8)9)59(74)37-45(5)63(75)69-56(36-44(3)4)58(73)41-54(43-77-42-48-23-19-17-20-24-48)68-79-61-40-53-39-60(66(53,10)11)67(61,12)80-68;1-13-15-17-20-45(33-48(65)21-18-22-50(66)44-29-27-43(28-30-44)42-25-23-41(24-26-42)19-16-14-2)57(70)63-55(40(6)71-58(7,8)9)52(68)32-39(5)56(69)62-49(31-38(3)4)51(67)36-47(37-64)61-72-54-35-46-34-53(59(46,10)11)60(54,12)73-61;1-12-13-17-40-21-23-41(24-22-40)42-25-27-43(28-26-42)49(66)20-16-19-47(65)32-44(18-14-15-29-61)56(70)63-54(39(5)71-57(6,7)8)51(68)31-38(4)55(69)62-48(30-37(2)3)50(67)35-46(36-64)60-72-53-34-45-33-52(58(45,9)10)59(53,11)73-60;1-10-12-14-17-38(30-39(50)18-15-19-41(51)37-26-24-36(25-27-37)35-22-20-34(21-23-35)16-13-11-2)45(54)49-43(33(6)57-47(7,8)9)42(52)29-32(5)44(53)48-40(46(55)56)28-31(3)4;1-18(2)14-9-15(18)19(3)16(10-14)23-20(24-19)17(21)12-22-11-13-7-5-4-6-8-13;1-6-7-8-13-9-11-14(12-10-13)17-18-15(2,3)16(4,5)19-17;1-2-3-4-10-5-7-11(8-6-10)13-15-9-12(18-13)14(16)17;1-9-4(8)3-2-7-5(6)10-3;/h17,19-20,23-24,28-35,44-46,52-54,56,60-62H,13-16,18,21-22,25-27,36-43H2,1-12H3,(H,69,75)(H,70,76);23-30,38-40,45-47,49,53-55,64H,13-22,31-37H2,1-12H3,(H,62,69)(H,63,70);21-28,37-39,44-46,48,52-54,64H,12-20,29-36,61H2,1-11H3,(H,62,69)(H,63,70);20-27,31-33,38,40,43H,10-19,28-30H2,1-9H3,(H,48,53)(H,49,54)(H,55,56);4-8,14-17H,9-12,21H2,1-3H3;9-12H,6-8H2,1-5H3;5-9H,2-4H2,1H3,(H,16,17);2H,1H3;1H/t45-,46?,52-,53+,54+,56+,60+,61?,62+,67+;39-,40?,45-,46+,47?,49+,53+,54?,55+,60+;38-,39-,44-,45+,46?,48+,52+,53?,54+,59+;32-,33-,38-,40+,43+;14-,15-,16?,17-,19-;;;;/m11110..../s1
• InChIKey: MGRHYIVSJSVJDL-BQQPWLAQSA-N
• XLogP: 55.18
• TPSA: 855.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 51
• Rotatable Bonds: 138
• Heavy Atoms: 355
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	5025.11
LogP ≤ 5	55.18
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The IUPAC name of (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride (CID 159067999) is (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride.

What is the SMILES notation for (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The canonical SMILES for (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is CC1(C)[C@@H]2CC3OB([C@@H](N)COCc4ccccc4)O[C@@]3(C)[C@H]1C2.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](COCc1ccccc1)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)OC(C)(C)C.CCCCC[C@H](CC(=O)CCCC(=O)c1ccc(-c2ccc(CCCC)cc2)cc1)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)OC(C)(C)C.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)CC(CO)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)[C@@H](C)OC(C)(C)C)cc2)cc1.CCCCc1ccc(-c2ncc(C(=O)O)s2)cc1.CCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.COC(=O)c1cnc(Br)s1.Cl.

What is the InChIKey of (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

The InChIKey is MGRHYIVSJSVJDL-BQQPWLAQSA-N. The full InChI is InChI=1S/C67H97BN2O10.C60H91BN2O10.C59H90BN3O10.C47H70N2O8.C19H28BNO3.C16H25BO2.C14H15NO2S.C5H4BrNO2S.ClH/c1-13-15-18-25-52(38-55(71)26-21-27-57(72)51-34-32-50(33-35-51)49-30-28-47(29-31-49)22-16-14-2)64(76)70-62(46(6)78-65(7,8)9)59(74)37-45(5)63(75)69-56(36-44(3)4)58(73)41-54(43-77-42-48-23-19-17-20-24-48)68-79-61-40-53-39-60(66(53,10)11)67(61,12)80-68;1-13-15-17-20-45(33-48(65)21-18-22-50(66)44-29-27-43(28-30-44)42-25-23-41(24-26-42)19-16-14-2)57(70)63-55(40(6)71-58(7,8)9)52(68)32-39(5)56(69)62-49(31-38(3)4)51(67)36-47(37-64)61-72-54-35-46-34-53(59(46,10)11)60(54,12)73-61;1-12-13-17-40-21-23-41(24-22-40)42-25-27-43(28-26-42)49(66)20-16-19-47(65)32-44(18-14-15-29-61)56(70)63-54(39(5)71-57(6,7)8)51(68)31-38(4)55(69)62-48(30-37(2)3)50(67)35-46(36-64)60-72-53-34-45-33-52(58(45,9)10)59(53,11)73-60;1-10-12-14-17-38(30-39(50)18-15-19-41(51)37-26-24-36(25-27-37)35-22-20-34(21-23-35)16-13-11-2)45(54)49-43(33(6)57-47(7,8)9)42(52)29-32(5)44(53)48-40(46(55)56)28-31(3)4;1-18(2)14-9-15(18)19(3)16(10-14)23-20(24-19)17(21)12-22-11-13-7-5-4-6-8-13;1-6-7-8-13-9-11-14(12-10-13)17-18-15(2,3)16(4,5)19-17;1-2-3-4-10-5-7-11(8-6-10)13-15-9-12(18-13)14(16)17;1-9-4(8)3-2-7-5(6)10-3;/h17,19-20,23-24,28-35,44-46,52-54,56,60-62H,13-16,18,21-22,25-27,36-43H2,1-12H3,(H,69,75)(H,70,76);23-30,38-40,45-47,49,53-55,64H,13-22,31-37H2,1-12H3,(H,62,69)(H,63,70);21-28,37-39,44-46,48,52-54,64H,12-20,29-36,61H2,1-11H3,(H,62,69)(H,63,70);20-27,31-33,38,40,43H,10-19,28-30H2,1-9H3,(H,48,53)(H,49,54)(H,55,56);4-8,14-17H,9-12,21H2,1-3H3;9-12H,6-8H2,1-5H3;5-9H,2-4H2,1H3,(H,16,17);2H,1H3;1H/t45-,46?,52-,53+,54+,56+,60+,61?,62+,67+;39-,40?,45-,46+,47?,49+,53+,54?,55+,60+;38-,39-,44-,45+,46?,48+,52+,53?,54+,59+;32-,33-,38-,40+,43+;14-,15-,16?,17-,19-;;;;/m11110..../s1.

What are the key properties of (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride?

(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride has a molecular weight of 5025.11 g/mol, XLogP of 55.18, 138 rotatable bonds, 14 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2S)-2-[[(2R,5S,6R)-5-[[(2R)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxo-2-pentyloctanoyl]amino]-2-methyl-6-[(2-methylpropan-2-yl)oxy]-4-oxoheptanoyl]amino]-4-methylpentanoic acid;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-7-[[(4S,7S)-8-hydroxy-2-methyl-5-oxo-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-6-methyl-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;(2R)-8-[4-(4-butylphenyl)phenyl]-N-[(3S,6R)-6-methyl-7-[[(4S,7S)-2-methyl-5-oxo-8-phenylmethoxy-7-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]octan-4-yl]amino]-2-[(2-methylpropan-2-yl)oxy]-4,7-dioxoheptan-3-yl]-4,8-dioxo-2-pentyloctanamide;2-(4-butylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-(4-butylphenyl)-1,3-thiazole-5-carboxylic acid;methyl 2-bromo-1,3-thiazole-5-carboxylate;(1R)-2-phenylmethoxy-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 159067999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).