[(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide

C281H428B5N27O46 — CID 161436034

About [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide

[(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide (PubChem CID 161436034) has the molecular formula C281H428B5N27O46 and a molecular weight of 4974.72 g/mol. Its IUPAC name is [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide.

Molecular Properties

• Compound Name: [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
• PubChem CID: 161436034
• Molecular Formula: C281H428B5N27O46
• Molecular Weight: 4974.72 g/mol
• Exact Mass: 4972.24
• IUPAC Name: [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide
• SMILES: CCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(C)=O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CC)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)cc2)cc1
• InChI: InChI=1S/C51H72BN5O8.C50H73BN4O9.C50H75BN4O8.C46H83BN4O8.C43H63BN6O8.C41H62N4O5/c1-8-9-12-34-14-16-35(17-15-34)36-18-20-37(21-19-36)42(59)26-38(25-40-29-54-30-55-40)49(63)57-47(33(4)58)44(61)23-31(2)48(62)56-41(13-10-11-22-53)43(60)24-32(3)52-64-46-28-39-27-45(50(39,5)6)51(46,7)65-52;1-8-10-13-32-15-17-34(18-16-32)35-19-21-36(22-20-35)40(57)26-37(14-11-12-23-52)48(62)55-46(31(4)56)42(59)25-33(9-2)47(61)54-39(29-45(53)60)41(58)24-30(3)51-63-44-28-38-27-43(49(38,5)6)50(44,7)64-51;1-8-9-13-34-16-18-35(19-17-34)36-20-22-37(23-21-36)41(57)28-38(14-12-25-53)48(61)55-46(33(4)56)43(59)26-31(2)47(60)54-40(15-10-11-24-52)42(58)27-32(3)51-62-45-30-39-29-44(49(39,5)6)50(45,7)63-51;1-8-9-10-11-12-13-14-15-16-22-36(53)28-34(21-17-19-24-48)44(57)51-42(33(4)52)39(55)26-31(2)43(56)50-37(23-18-20-25-49)38(54)27-32(3)47-58-41-30-35-29-40(45(35,5)6)46(41,7)59-47;1-5-6-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)42(56)47-23-21-40(54)48-34(11-7-8-22-45)43(57)50-24-9-12-36(50)38(52)25-28(2)41(55)49-35(27-39(46)53)37(51)26-29(3)44(4)58;1-6-7-12-31-15-17-32(18-16-31)33-19-21-34(22-20-33)38(47)27-35(13-8-10-23-42)41(50)44-36(14-9-11-24-43)39(48)26-29(4)40(49)45-37(30(5)46)25-28(2)3/h14-21,29-33,38-39,41,45-47,58H,8-13,22-28,53H2,1-7H3,(H,54,55)(H,56,62)(H,57,63);15-22,30-31,33,37-39,43-44,46,56H,8-14,23-29,52H2,1-7H3,(H2,53,60)(H,54,61)(H,55,62);16-23,31-33,38-40,44-46,56H,8-15,24-30,52-53H2,1-7H3,(H,54,60)(H,55,61);31-35,37,40-42,52H,8-30,48-49H2,1-7H3,(H,50,56)(H,51,57);13-20,28-29,34-36,58H,5-12,21-27,45H2,1-4H3,(H2,46,53)(H,47,56)(H,48,54)(H,49,55);15-22,28-29,35-37H,6-14,23-27,42-43H2,1-5H3,(H,44,50)(H,45,49)/t31-,32-,33?,38-,39+,41+,45+,46?,47+,51+;30-,31?,33-,37-,38+,39+,43+,44?,46+,50+;31-,32-,33?,38-,39+,40+,44+,45?,46+,50+;31-,32-,33?,34-,35+,37+,40+,41?,42+,46+;28-,29-,34+,35+,36+;29-,35-,36+,37+/m111111/s1
• InChIKey: VYQURBXNCNSOPI-IRUZIFBUSA-N
• XLogP: 36.53
• TPSA: 1212.83 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 56
• Rotatable Bonds: 159
• Heavy Atoms: 359
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4974.72
LogP ≤ 5	36.53
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	56

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The IUPAC name of [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide (CID 161436034) is [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide.

What is the SMILES notation for [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The canonical SMILES for [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide is CCCCCCCCCCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)O.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)C(=O)N[C@@H](CC(C)C)C(C)=O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@@H](CC)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](CCCN)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)cc2)cc1.

What is the InChIKey of [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

The InChIKey is VYQURBXNCNSOPI-IRUZIFBUSA-N. The full InChI is InChI=1S/C51H72BN5O8.C50H73BN4O9.C50H75BN4O8.C46H83BN4O8.C43H63BN6O8.C41H62N4O5/c1-8-9-12-34-14-16-35(17-15-34)36-18-20-37(21-19-36)42(59)26-38(25-40-29-54-30-55-40)49(63)57-47(33(4)58)44(61)23-31(2)48(62)56-41(13-10-11-22-53)43(60)24-32(3)52-64-46-28-39-27-45(50(39,5)6)51(46,7)65-52;1-8-10-13-32-15-17-34(18-16-32)35-19-21-36(22-20-35)40(57)26-37(14-11-12-23-52)48(62)55-46(31(4)56)42(59)25-33(9-2)47(61)54-39(29-45(53)60)41(58)24-30(3)51-63-44-28-38-27-43(49(38,5)6)50(44,7)64-51;1-8-9-13-34-16-18-35(19-17-34)36-20-22-37(23-21-36)41(57)28-38(14-12-25-53)48(61)55-46(33(4)56)43(59)26-31(2)47(60)54-40(15-10-11-24-52)42(58)27-32(3)51-62-45-30-39-29-44(49(39,5)6)50(45,7)63-51;1-8-9-10-11-12-13-14-15-16-22-36(53)28-34(21-17-19-24-48)44(57)51-42(33(4)52)39(55)26-31(2)43(56)50-37(23-18-20-25-49)38(54)27-32(3)47-58-41-30-35-29-40(45(35,5)6)46(41,7)59-47;1-5-6-10-30-13-15-31(16-14-30)32-17-19-33(20-18-32)42(56)47-23-21-40(54)48-34(11-7-8-22-45)43(57)50-24-9-12-36(50)38(52)25-28(2)41(55)49-35(27-39(46)53)37(51)26-29(3)44(4)58;1-6-7-12-31-15-17-32(18-16-31)33-19-21-34(22-20-33)38(47)27-35(13-8-10-23-42)41(50)44-36(14-9-11-24-43)39(48)26-29(4)40(49)45-37(30(5)46)25-28(2)3/h14-21,29-33,38-39,41,45-47,58H,8-13,22-28,53H2,1-7H3,(H,54,55)(H,56,62)(H,57,63);15-22,30-31,33,37-39,43-44,46,56H,8-14,23-29,52H2,1-7H3,(H2,53,60)(H,54,61)(H,55,62);16-23,31-33,38-40,44-46,56H,8-15,24-30,52-53H2,1-7H3,(H,54,60)(H,55,61);31-35,37,40-42,52H,8-30,48-49H2,1-7H3,(H,50,56)(H,51,57);13-20,28-29,34-36,58H,5-12,21-27,45H2,1-4H3,(H2,46,53)(H,47,56)(H,48,54)(H,49,55);15-22,28-29,35-37H,6-14,23-27,42-43H2,1-5H3,(H,44,50)(H,45,49)/t31-,32-,33?,38-,39+,41+,45+,46?,47+,51+;30-,31?,33-,37-,38+,39+,43+,44?,46+,50+;31-,32-,33?,38-,39+,40+,44+,45?,46+,50+;31-,32-,33?,34-,35+,37+,40+,41?,42+,46+;28-,29-,34+,35+,36+;29-,35-,36+,37+/m111111/s1.

What are the key properties of [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide?

[(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide has a molecular weight of 4974.72 g/mol, XLogP of 36.53, 159 rotatable bonds, 30 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,5S)-7-amino-5-[[(2R)-4-[(2S)-1-[(2S)-6-amino-2-[3-[[4-(4-butylphenyl)benzoyl]amino]propanoylamino]hexanoyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;(2R,5S)-9-amino-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-methyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]-4-oxononanamide;(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4-oxopentadecanamide;(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-N-[(3S,6R)-1-amino-1,4-dioxo-6-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-3-yl]-2-ethyl-6-hydroxy-4-oxoheptanamide;(2R,5S)-5-[[(2R)-5-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]pentanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-6-hydroxy-2-methyl-4-oxoheptanamide;(2R,5S)-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(1H-imidazol-5-ylmethyl)-4-oxobutanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanamide is sourced from PubChem (CID 161436034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).