[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide

C266H389B5N24O45 — CID 157379023

IUPAC[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide
SMILESCCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](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)C)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)C[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@H](C4O3)C5(C)C)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](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
InChIInChI=1S/C56H84BN5O9.C55H81BN4O10.C54H81BN6O8.C51H73BN4O8.C50H70BN5O10/c1-7-8-14-38-19-21-39(22-20-38)40-23-25-41(26-24-40)47(64)18-13-16-44(63)33-42(15-9-11-29-58)54(69)62-46(27-28-52(60)67)48(65)31-36(2)53(68)61-45(17-10-12-30-59)49(66)32-37(3)57-70-51-35-43-34-50(55(43,4)5)56(51,6)71-57;1-9-10-14-36-18-20-37(21-19-36)38-22-24-39(25-23-38)45(63)17-13-16-42(62)28-40(15-11-12-26-57)52(67)60-51(35(5)61)47(65)31-43(33(2)3)53(68)59-44(32-50(58)66)46(64)27-34(4)56-69-49-30-41-29-48(54(41,6)7)55(49,8)70-56;1-7-8-14-37-18-20-38(21-19-37)39-22-24-40(25-23-39)51(66)58-29-26-49(64)59-43(16-10-12-28-57)52(67)61-30-13-17-44(61)46(63)31-35(2)50(65)60-42(15-9-11-27-56)45(62)32-36(3)55-68-48-34-41-33-47(53(41,4)5)54(48,6)69-55;1-5-6-12-37-17-21-39(22-18-37)40-23-25-41(26-24-40)47(59)16-11-14-44(58)34-42(13-7-9-29-53)51(63)56-46(33-38-19-27-43(57)28-20-38)48(60)31-35(2)50(62)55-45(15-8-10-30-54)49(61)32-36(3)52(4)64;1-7-8-9-31-10-12-32(13-11-31)33-14-16-34(17-15-33)49(64)54-19-18-46(62)56-27-36(52)24-40(56)43(60)25-37(30(4)57)41(58)20-28(2)48(63)55-39(26-45(53)61)42(59)21-29(3)51-65-44-23-35-22-38(47(44)66-51)50(35,5)6/h19-26,36-37,42-43,45-46,50-51H,7-18,27-35,58-59H2,1-6H3,(H2,60,67)(H,61,68)(H,62,69);18-25,33-35,40-41,43-44,48-49,51,61H,9-17,26-32,57H2,1-8H3,(H2,58,66)(H,59,68)(H,60,67);18-25,35-36,41-44,47-48H,7-17,26-34,56-57H2,1-6H3,(H,58,66)(H,59,64)(H,60,65);17-28,35-36,42,45-46,57,64H,5-16,29-34,53-54H2,1-4H3,(H,55,62)(H,56,63);10-17,28-30,35-40,44,47,57H,7-9,18-27,52H2,1-6H3,(H2,53,61)(H,54,64)(H,55,63)/t36-,37-,42-,43+,45+,46+,50+,51?,56+;34-,35?,40-,41+,43+,44+,48+,49?,51+,55+;35-,36-,41+,42+,43+,44+,47+,48?,54+;35-,36-,42-,45+,46+;28-,29-,30?,35+,36+,37+,38-,39+,40+,44?,47?/m11111/s1
InChIKeyBKQSNUQEUUGEHB-CCLJAFEGSA-N
MW4697.22 g/mol
LogP33.49
Rot. Bonds145

About [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide

[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide (PubChem CID 157379023) has the molecular formula C266H389B5N24O45 and a molecular weight of 4697.22 g/mol. Its IUPAC name is [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide.

Molecular Properties

Compound Name[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide
PubChem CID157379023
Molecular FormulaC266H389B5N24O45
Molecular Weight4697.22 g/mol
Exact Mass4694.94
IUPAC Name[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide
SMILESCCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](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)C)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)C[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@H](C4O3)C5(C)C)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](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1
InChIInChI=1S/C56H84BN5O9.C55H81BN4O10.C54H81BN6O8.C51H73BN4O8.C50H70BN5O10/c1-7-8-14-38-19-21-39(22-20-38)40-23-25-41(26-24-40)47(64)18-13-16-44(63)33-42(15-9-11-29-58)54(69)62-46(27-28-52(60)67)48(65)31-36(2)53(68)61-45(17-10-12-30-59)49(66)32-37(3)57-70-51-35-43-34-50(55(43,4)5)56(51,6)71-57;1-9-10-14-36-18-20-37(21-19-36)38-22-24-39(25-23-38)45(63)17-13-16-42(62)28-40(15-11-12-26-57)52(67)60-51(35(5)61)47(65)31-43(33(2)3)53(68)59-44(32-50(58)66)46(64)27-34(4)56-69-49-30-41-29-48(54(41,6)7)55(49,8)70-56;1-7-8-14-37-18-20-38(21-19-37)39-22-24-40(25-23-39)51(66)58-29-26-49(64)59-43(16-10-12-28-57)52(67)61-30-13-17-44(61)46(63)31-35(2)50(65)60-42(15-9-11-27-56)45(62)32-36(3)55-68-48-34-41-33-47(53(41,4)5)54(48,6)69-55;1-5-6-12-37-17-21-39(22-18-37)40-23-25-41(26-24-40)47(59)16-11-14-44(58)34-42(13-7-9-29-53)51(63)56-46(33-38-19-27-43(57)28-20-38)48(60)31-35(2)50(62)55-45(15-8-10-30-54)49(61)32-36(3)52(4)64;1-7-8-9-31-10-12-32(13-11-31)33-14-16-34(17-15-33)49(64)54-19-18-46(62)56-27-36(52)24-40(56)43(60)25-37(30(4)57)41(58)20-28(2)48(63)55-39(26-45(53)61)42(59)21-29(3)51-65-44-23-35-22-38(47(44)66-51)50(35,5)6/h19-26,36-37,42-43,45-46,50-51H,7-18,27-35,58-59H2,1-6H3,(H2,60,67)(H,61,68)(H,62,69);18-25,33-35,40-41,43-44,48-49,51,61H,9-17,26-32,57H2,1-8H3,(H2,58,66)(H,59,68)(H,60,67);18-25,35-36,41-44,47-48H,7-17,26-34,56-57H2,1-6H3,(H,58,66)(H,59,64)(H,60,65);17-28,35-36,42,45-46,57,64H,5-16,29-34,53-54H2,1-4H3,(H,55,62)(H,56,63);10-17,28-30,35-40,44,47,57H,7-9,18-27,52H2,1-6H3,(H2,53,61)(H,54,64)(H,55,63)/t36-,37-,42-,43+,45+,46+,50+,51?,56+;34-,35?,40-,41+,43+,44+,48+,49?,51+,55+;35-,36-,41+,42+,43+,44+,47+,48?,54+;35-,36-,42-,45+,46+;28-,29-,30?,35+,36+,37+,38-,39+,40+,44?,47?/m11111/s1
InChIKeyBKQSNUQEUUGEHB-CCLJAFEGSA-N
XLogP33.49
TPSA1143.10 Ų
H-Bond Donors26
H-Bond Acceptors53
Rotatable Bonds145
Heavy Atoms340
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004697.22
LogP ≤ 533.49
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1053

Analyze [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide with MolForge

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Related Compounds

[(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
[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-N-[(2R,5S)-9-amino-2-methyl-1-[[(4S,7R)-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]-1,4-dioxononan-5-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R)-2-(4-aminobutyl)-N-[(4S,7R)-1-amino-7-methyl-8-[[(4S,7R)-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]-5,8-dioxooctan-4-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide
CID 159979465
[(2R,5S)-9-amino-5-[[(2R,5S)-9-amino-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-methyl-4-oxononanoyl]amino]-4-oxononan-2-yl]boronic acid;[(2R,5S)-9-amino-5-[[(2R,5S)-8-amino-5-[[(2R)-2-(3-aminopropyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-2-ethyl-4,8-dioxooctanoyl]amino]-4-oxononan-2-yl]boronic acid;(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-N-[(2R,3S,6R)-2-hydroxy-7-[[(2S,5R)-1-(4-hydroxyphenyl)-3-oxo-5-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]amino]-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxooctanamide;(2R,5S,6R)-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]-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]-methylamino]-6-hydroxy-2-methyl-4-oxoheptanamide
CID 160539749
(2R)-N-[(2R,5S)-9-amino-1-[[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]amino]-2-methyl-1,4-dioxononan-5-yl]-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide
CID 159601123
(2R)-2-(4-aminobutyl)-N-[(2R,3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-8-[4-(4-chlorophenyl)phenyl]-4,8-dioxooctanamide
CID 158533202
[(4S)-6-amino-4-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3,6-dioxohexyl]-methylborinic acid;[(4S)-6-amino-4-[[(2R)-4-[(2S)-1-[2-[[(2S,5R)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]amino]acetyl]pyrrolidin-2-yl]-2-methyl-4-oxobutanoyl]amino]-3,6-dioxohexyl]-methylborinic acid;[(4S)-6-amino-4-[[(2R,5S)-5-[[(2S)-1-[(2S,5R)-5-[[4-(4-butylphenyl)benzoyl]amino]-6-hydroxy-2-methyl-4-oxohexanoyl]pyrrolidine-2-carbonyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3,6-dioxohexyl]-methylborinic acid;[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid;[(4S)-6-amino-4-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]-4-oxohexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-3,6-dioxohexyl]-methylborinic acid
CID 159433004
(2R,5S)-5-[[(2R)-2-(2-aminoethyl)-4-[4-(4-butylphenyl)phenyl]-4-oxobutanoyl]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]-2-methyl-4-oxooctanediamide
CID 161494002
(2R)-2-(4-aminobutyl)-N-[(3S,6R)-7-[[(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]amino]-2-hydroxy-6-methyl-4,7-dioxoheptan-3-yl]-4,8-dioxononadecanamide
CID 159617172
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159126203
(2S)-2-(aminomethyl)-N-[(2R,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-oxotridecanamide
CID 158002874
(2R,5S)-9-amino-5-[[(2R)-2-(2-aminoethyl)-4-[2-(4-butylphenyl)pyrimidin-5-yl]-4-oxobutanoyl]amino]-N-[(5S,8R)-1-amino-6-oxo-8-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]nonan-5-yl]-2-methyl-4-oxononanamide
CID 159063507
2-[2-[[2-[[6-amino-2-[[4-(4-butylphenyl)benzoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]butanediamide
CID 123336576

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide?
The IUPAC name of [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide (CID 157379023) is [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide.
What is the SMILES notation for [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide?
The canonical SMILES for [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide is CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)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)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)C[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)C[C@@H](C)B(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)CCCC(=O)C[C@@H](CCCCN)C(=O)N[C@H](C(=O)C[C@H](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)C)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)NCCC(=O)N3C[C@@H](N)C[C@H]3C(=O)C[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@H](C4O3)C5(C)C)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](CCCCN)C(=O)C[C@@H](C)B3OC4C[C@@H]5C[C@@H](C5(C)C)[C@]4(C)O3)cc2)cc1.
What is the InChIKey of [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide?
The InChIKey is BKQSNUQEUUGEHB-CCLJAFEGSA-N. The full InChI is InChI=1S/C56H84BN5O9.C55H81BN4O10.C54H81BN6O8.C51H73BN4O8.C50H70BN5O10/c1-7-8-14-38-19-21-39(22-20-38)40-23-25-41(26-24-40)47(64)18-13-16-44(63)33-42(15-9-11-29-58)54(69)62-46(27-28-52(60)67)48(65)31-36(2)53(68)61-45(17-10-12-30-59)49(66)32-37(3)57-70-51-35-43-34-50(55(43,4)5)56(51,6)71-57;1-9-10-14-36-18-20-37(21-19-36)38-22-24-39(25-23-38)45(63)17-13-16-42(62)28-40(15-11-12-26-57)52(67)60-51(35(5)61)47(65)31-43(33(2)3)53(68)59-44(32-50(58)66)46(64)27-34(4)56-69-49-30-41-29-48(54(41,6)7)55(49,8)70-56;1-7-8-14-37-18-20-38(21-19-37)39-22-24-40(25-23-39)51(66)58-29-26-49(64)59-43(16-10-12-28-57)52(67)61-30-13-17-44(61)46(63)31-35(2)50(65)60-42(15-9-11-27-56)45(62)32-36(3)55-68-48-34-41-33-47(53(41,4)5)54(48,6)69-55;1-5-6-12-37-17-21-39(22-18-37)40-23-25-41(26-24-40)47(59)16-11-14-44(58)34-42(13-7-9-29-53)51(63)56-46(33-38-19-27-43(57)28-20-38)48(60)31-35(2)50(62)55-45(15-8-10-30-54)49(61)32-36(3)52(4)64;1-7-8-9-31-10-12-32(13-11-31)33-14-16-34(17-15-33)49(64)54-19-18-46(62)56-27-36(52)24-40(56)43(60)25-37(30(4)57)41(58)20-28(2)48(63)55-39(26-45(53)61)42(59)21-29(3)51-65-44-23-35-22-38(47(44)66-51)50(35,5)6/h19-26,36-37,42-43,45-46,50-51H,7-18,27-35,58-59H2,1-6H3,(H2,60,67)(H,61,68)(H,62,69);18-25,33-35,40-41,43-44,48-49,51,61H,9-17,26-32,57H2,1-8H3,(H2,58,66)(H,59,68)(H,60,67);18-25,35-36,41-44,47-48H,7-17,26-34,56-57H2,1-6H3,(H,58,66)(H,59,64)(H,60,65);17-28,35-36,42,45-46,57,64H,5-16,29-34,53-54H2,1-4H3,(H,55,62)(H,56,63);10-17,28-30,35-40,44,47,57H,7-9,18-27,52H2,1-6H3,(H2,53,61)(H,54,64)(H,55,63)/t36-,37-,42-,43+,45+,46+,50+,51?,56+;34-,35?,40-,41+,43+,44+,48+,49?,51+,55+;35-,36-,41+,42+,43+,44+,47+,48?,54+;35-,36-,42-,45+,46+;28-,29-,30?,35+,36+,37+,38-,39+,40+,44?,47?/m11111/s1.
What are the key properties of [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide?
[(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide has a molecular weight of 4697.22 g/mol, XLogP of 33.49, 145 rotatable bonds, 26 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-9-amino-5-[[(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]amino]-6-(4-hydroxyphenyl)-2-methyl-4-oxohexanoyl]amino]-4-oxononan-2-yl]-methylborinic acid;N-[3-[(2S,4S)-4-amino-2-[(3S,6R)-7-[[(3S,6R)-1-amino-6-[(1S,8S)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-1,4-dioxoheptan-3-yl]amino]-3-(1-hydroxyethyl)-6-methyl-4,7-dioxoheptanoyl]pyrrolidin-1-yl]-3-oxopropyl]-4-(4-butylphenyl)benzamide;N-[3-[[(2S)-6-amino-1-[(2S)-2-[(3R)-4-[[(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]-3-methyl-4-oxobutanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-oxopropyl]-4-(4-butylphenyl)benzamide;(2R)-2-(4-aminobutyl)-N-[(3S,6S)-6-[[(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]carbamoyl]-2-hydroxy-7-methyl-4-oxooctan-3-yl]-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanamide;(2R,5S)-5-[[(2R)-2-(4-aminobutyl)-8-[4-(4-butylphenyl)phenyl]-4,8-dioxooctanoyl]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]-2-methyl-4-oxooctanediamide is sourced from PubChem (CID 157379023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).