[(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

C214H303B5N22O52 — CID 159433004

IUPAC[(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
SMILESCCCCc1ccc(-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(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)cc2)cc1
InChIInChI=1S/C44H62BN5O11.C43H61BN4O11.C43H63BN4O9.C42H58BN5O10.C42H59BN4O11/c1-6-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)42(58)48-34(25-51)37(54)23-27(3)44(60)50-21-8-10-35(50)43(59)49-40(28(4)52)38(55)22-26(2)41(57)47-33(24-39(46)56)36(53)19-20-45(5)61;1-7-8-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)36(52)22-33(24-49)43(58)46-27(4)35(51)18-19-40(56)48-41(28(5)50)38(54)20-25(2)42(57)47-34(23-39(45)55)37(53)21-26(3)44(6)59;1-5-6-10-30-14-16-31(17-15-30)32-18-20-33(21-19-32)37(51)13-9-12-35(50)26-34(11-7-8-24-45)43(56)48-41(29(3)49)39(53)25-28(2)42(55)47-36(27-40(46)54)38(52)22-23-44(4)57;1-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)42(57)47-33(25-49)36(51)21-26(2)40(55)45-24-39(54)48-20-7-9-34(48)37(52)22-27(3)41(56)46-32(23-38(44)53)35(50)18-19-43(4)58;1-6-7-8-28-9-11-29(12-10-28)30-13-15-31(16-14-30)36(52)22-32(24-48)42(57)45-26(3)34(50)17-18-39(55)47-40(27(4)49)37(53)21-25(2)41(56)46-33(23-38(44)54)35(51)19-20-43(5)58/h11-18,26-28,33-35,40,51-52,61H,6-10,19-25H2,1-5H3,(H2,46,56)(H,47,57)(H,48,58)(H,49,59);10-17,25-28,33-34,41,49-50,59H,7-9,18-24H2,1-6H3,(H2,45,55)(H,46,58)(H,47,57)(H,48,56);14-21,28-29,34,36,41,49,57H,5-13,22-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,56);10-17,26-27,32-34,49,58H,5-9,18-25H2,1-4H3,(H2,44,53)(H,45,55)(H,46,56)(H,47,57);9-16,25-27,32-33,40,48-49,58H,6-8,17-24H2,1-5H3,(H2,44,54)(H,45,57)(H,46,56)(H,47,55)/t26-,27+,28?,33+,34-,35+,40+;25-,26-,27-,28?,33-,34+,41+;28-,29?,34-,36+,41+;26-,27+,32-,33+,34-;25-,26-,27?,32-,33+,40+/m11101/s1
InChIKeyLRFJZQTYFHAZNL-RUMFTTQZSA-N
MW4069.94 g/mol
LogP12.57
Rot. Bonds132

About [(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

[(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 (PubChem CID 159433004) has the molecular formula C214H303B5N22O52 and a molecular weight of 4069.94 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID159433004
Molecular FormulaC214H303B5N22O52
Molecular Weight4069.94 g/mol
Exact Mass4068.22
IUPAC Name[(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
SMILESCCCCc1ccc(-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(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)cc2)cc1
InChIInChI=1S/C44H62BN5O11.C43H61BN4O11.C43H63BN4O9.C42H58BN5O10.C42H59BN4O11/c1-6-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)42(58)48-34(25-51)37(54)23-27(3)44(60)50-21-8-10-35(50)43(59)49-40(28(4)52)38(55)22-26(2)41(57)47-33(24-39(46)56)36(53)19-20-45(5)61;1-7-8-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)36(52)22-33(24-49)43(58)46-27(4)35(51)18-19-40(56)48-41(28(5)50)38(54)20-25(2)42(57)47-34(23-39(45)55)37(53)21-26(3)44(6)59;1-5-6-10-30-14-16-31(17-15-30)32-18-20-33(21-19-32)37(51)13-9-12-35(50)26-34(11-7-8-24-45)43(56)48-41(29(3)49)39(53)25-28(2)42(55)47-36(27-40(46)54)38(52)22-23-44(4)57;1-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)42(57)47-33(25-49)36(51)21-26(2)40(55)45-24-39(54)48-20-7-9-34(48)37(52)22-27(3)41(56)46-32(23-38(44)53)35(50)18-19-43(4)58;1-6-7-8-28-9-11-29(12-10-28)30-13-15-31(16-14-30)36(52)22-32(24-48)42(57)45-26(3)34(50)17-18-39(55)47-40(27(4)49)37(53)21-25(2)41(56)46-33(23-38(44)54)35(51)19-20-43(5)58/h11-18,26-28,33-35,40,51-52,61H,6-10,19-25H2,1-5H3,(H2,46,56)(H,47,57)(H,48,58)(H,49,59);10-17,25-28,33-34,41,49-50,59H,7-9,18-24H2,1-6H3,(H2,45,55)(H,46,58)(H,47,57)(H,48,56);14-21,28-29,34,36,41,49,57H,5-13,22-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,56);10-17,26-27,32-34,49,58H,5-9,18-25H2,1-4H3,(H2,44,53)(H,45,55)(H,46,56)(H,47,57);9-16,25-27,32-33,40,48-49,58H,6-8,17-24H2,1-5H3,(H2,44,54)(H,45,57)(H,46,56)(H,47,55)/t26-,27+,28?,33+,34-,35+,40+;25-,26-,27-,28?,33-,34+,41+;28-,29?,34-,36+,41+;26-,27+,32-,33+,34-;25-,26-,27?,32-,33+,40+/m11101/s1
InChIKeyLRFJZQTYFHAZNL-RUMFTTQZSA-N
XLogP12.57
TPSA1259.74 Ų
H-Bond Donors33
H-Bond Acceptors53
Rotatable Bonds132
Heavy Atoms293
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004069.94
LogP ≤ 512.57
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1053

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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]-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
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(5R)-5-[[(2R)-4-[4-(4-butylphenyl)phenyl]-2-(hydroxymethyl)-4-oxobutanoyl]amino]hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]boronic acid
CID 159255812
[(2R,5S)-9-amino-5-[[(2S,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-2-cyclopropyl-6-hydroxy-4-oxoheptanoyl]amino]-4-oxononan-2-yl]-methylborinic acid
CID 158952853
[(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
CID 160539751
[(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,5S)-7-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-(4-aminobutyl)-4-oxoheptadecanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 160540071
[(2R,5S)-7-amino-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]hexanoyl]amino]-6-(1H-imidazol-5-yl)-2-methyl-4-oxohexanoyl]amino]-4,7-dioxoheptan-2-yl]-methylborinic acid
CID 159404637
[(2R,5S)-9-amino-5-[[(2R,5S,6R)-5-[[(2R)-2-[2-[4-(4-butylphenyl)phenyl]-2-oxoethyl]-6-(dimethylamino)hexanoyl]amino]-6-hydroxy-2-methyl-4-oxoheptanoyl]amino]-4-oxononan-2-yl]boronic acid
CID 159040663
(4R)-4-[[(2S,5S)-5-[[(3S,6R)-1-amino-7-[[(4S,7R)-7-[[(2S)-6-[[2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(4R)-5-[(2S)-2-[(2S)-2-[2-[(3S)-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(hydroxymethyl)-4-oxobutanoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-4-methyl-2,5-dioxopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-3,6-dioxohexan-2-yl]carbamoyl]-2,9-dimethyl-5-oxodecan-4-yl]amino]-6-(1H-indol-3-ylmethyl)-1,4,7-trioxoheptan-3-yl]carbamoyl]-6-methyl-3-oxo-1-phenylheptan-2-yl]carbamoyl]-7-[[(2R,5S)-5-[[(2R)-5-amino-5-oxo-2-(2-oxopropyl)pentanoyl]amino]-2-methyl-4-oxohexanoyl]amino]-7-methyl-6-oxooctanoic acid;(3S,6S)-3-[[(2R)-6-aminohexan-2-yl]carbamoyl]-6-[[(2R,5S,6S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S,5S)-5-[[(2S)-5-[[(2R)-5-[5-[benzoyl(methyl)amino]-2-oxopentyl]sulfanyl-2-(2-carboxyethyl)-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxopentanoyl]amino]-2-[(1R)-1-hydroxyethyl]-4-oxo-6-phenylhexanoyl]amino]-2-(carboxymethyl)-6-hydroxy-4-oxohexanoyl]amino]-2-(hydroxymethyl)-6-(4-hydroxyphenyl)-4-oxohexanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-6-methyl-4-oxooctanoyl]amino]-8-methyl-5-oxononanoic acid
CID 167655783
(4R,7R)-4-[[(5S)-5-[[(2R,5R)-5-[[(2R)-5-[[(2R,5R)-5-[[(2R,5R)-5-[[(5R)-5-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2-[(1S)-1-hydroxyethyl]-4-oxohexanoyl]amino]-2-(4-aminobutyl)-6-hydroxy-4-oxohexanoyl]amino]-8-amino-2-(3-amino-3-oxopropyl)-4,8-dioxooctanoyl]amino]-2-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]amino]-2-methyl-4-oxodecanoyl]amino]-7-amino-2-[(1R)-1-hydroxyethyl]-4,7-dioxoheptanoyl]amino]-8-amino-7-methyl-5,8-dioxooctanoic acid;(3R,6R)-3-[[(5R)-5-[[(2R,5R)-5-[[(2S)-1-[(2R)-2-[[(3S)-2-[[(2R)-2-[3-[2-[2-[2-[2-[2-[5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-amino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-9-amino-4-oxo-2-pentylnonanoyl]amino]-9-amino-4-oxononanoyl]amino]-7-[[(2R,5R)-6-[[(3R,6R)-7-amino-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-1-hydroxy-5-methyl-3,6-dioxohexan-2-yl]amino]-6-methyl-4,7-dioxoheptanoic acid
CID 159830064

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is 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(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)C[C@H](CO)C(=O)N[C@H](C)C(=O)CCC(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)C[C@@H](C)B(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)C(C)O)cc2)cc1.CCCCc1ccc(-c2ccc(C(=O)N[C@H](CO)C(=O)C[C@H](C)C(=O)NCC(=O)N3CCC[C@H]3C(=O)C[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)CCB(C)O)cc2)cc1.
What is the InChIKey of [(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?
The InChIKey is LRFJZQTYFHAZNL-RUMFTTQZSA-N. The full InChI is InChI=1S/C44H62BN5O11.C43H61BN4O11.C43H63BN4O9.C42H58BN5O10.C42H59BN4O11/c1-6-7-9-29-11-13-30(14-12-29)31-15-17-32(18-16-31)42(58)48-34(25-51)37(54)23-27(3)44(60)50-21-8-10-35(50)43(59)49-40(28(4)52)38(55)22-26(2)41(57)47-33(24-39(46)56)36(53)19-20-45(5)61;1-7-8-9-29-10-12-30(13-11-29)31-14-16-32(17-15-31)36(52)22-33(24-49)43(58)46-27(4)35(51)18-19-40(56)48-41(28(5)50)38(54)20-25(2)42(57)47-34(23-39(45)55)37(53)21-26(3)44(6)59;1-5-6-10-30-14-16-31(17-15-30)32-18-20-33(21-19-32)37(51)13-9-12-35(50)26-34(11-7-8-24-45)43(56)48-41(29(3)49)39(53)25-28(2)42(55)47-36(27-40(46)54)38(52)22-23-44(4)57;1-5-6-8-28-10-12-29(13-11-28)30-14-16-31(17-15-30)42(57)47-33(25-49)36(51)21-26(2)40(55)45-24-39(54)48-20-7-9-34(48)37(52)22-27(3)41(56)46-32(23-38(44)53)35(50)18-19-43(4)58;1-6-7-8-28-9-11-29(12-10-28)30-13-15-31(16-14-30)36(52)22-32(24-48)42(57)45-26(3)34(50)17-18-39(55)47-40(27(4)49)37(53)21-25(2)41(56)46-33(23-38(44)54)35(51)19-20-43(5)58/h11-18,26-28,33-35,40,51-52,61H,6-10,19-25H2,1-5H3,(H2,46,56)(H,47,57)(H,48,58)(H,49,59);10-17,25-28,33-34,41,49-50,59H,7-9,18-24H2,1-6H3,(H2,45,55)(H,46,58)(H,47,57)(H,48,56);14-21,28-29,34,36,41,49,57H,5-13,22-27,45H2,1-4H3,(H2,46,54)(H,47,55)(H,48,56);10-17,26-27,32-34,49,58H,5-9,18-25H2,1-4H3,(H2,44,53)(H,45,55)(H,46,56)(H,47,57);9-16,25-27,32-33,40,48-49,58H,6-8,17-24H2,1-5H3,(H2,44,54)(H,45,57)(H,46,56)(H,47,55)/t26-,27+,28?,33+,34-,35+,40+;25-,26-,27-,28?,33-,34+,41+;28-,29?,34-,36+,41+;26-,27+,32-,33+,34-;25-,26-,27?,32-,33+,40+/m11101/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 4069.94 g/mol, XLogP of 12.57, 132 rotatable bonds, 33 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 159433004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).