[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate

C210H333B6N18O75P11 — CID 167660961

IUPAC[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCNC(=O)CC(O)(C(=O)O)P(=O)([O-])O)CCO1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCOC(=O)NC(P(=O)([O-])O)P(=O)(O)O)CCO1.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(O)(P(=O)(O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1c[nH+]ccn1)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)([O-])O)CCO2
InChIInChI=1S/C38H65BN2O12P2.C37H63BN2O14P2.C37H63BN2O13P2.C34H47BN4O11P2.C33H48BN4O12P.C31H47BN4O13P2/c1-27(2)20-31(23-36(44)51-26-30-12-9-8-10-13-30)38(45)40-34(22-29(5)6)35(43)24-32(21-28(3)4)39-41(16-18-52-39,17-19-53-39)15-11-14-33(42)25-37(54(7,46)47)55(48,49)50;1-26(2)19-30(22-35(43)52-25-29-11-8-7-9-12-29)36(44)39-33(21-28(5)6)34(42)23-31(20-27(3)4)38-40(15-17-53-38,16-18-54-38)14-10-13-32(41)24-37(45,55(46,47)48)56(49,50)51;1-26(2)19-30(22-34(42)51-25-29-11-9-8-10-12-29)37(44)39-32(21-28(5)6)33(41)23-31(20-27(3)4)38-40(14-17-52-38,15-18-53-38)13-16-50-35(43)24-36(54(7,45)46)55(47,48)49;1-24(2)19-27(35-39(14-17-49-35,15-18-50-35)13-16-48-32(41)22-33(51(3,43)44)52(45,46)47)21-31(40)29(38-34(42)30-23-36-11-12-37-30)20-26-9-6-8-25-7-4-5-10-28(25)26;1-22(2)19-29(34-49-17-15-38(16-18-50-34)14-13-35-30(41)21-33(45,32(43)44)51(46,47)48)36-31(42)25(23(3)39)20-28(40)27-12-8-11-26(37(27)4)24-9-6-5-7-10-24;1-21(2)19-28(32-48-17-14-36(15-18-49-32)13-16-47-30(40)34-31(50(41,42)43)51(44,45)46)33-29(39)24(22(3)37)20-27(38)26-12-8-11-25(35(26)4)23-9-6-5-7-10-23/h8-10,12-13,27-29,31-32,34,37H,11,14-26H2,1-7H3,(H,40,45)(H,46,47)(H2,48,49,50);7-9,11-12,26-28,30-31,33,45H,10,13-25H2,1-6H3,(H,39,44)(H2,46,47,48)(H2,49,50,51);8-12,26-28,30-32,36H,13-25H2,1-7H3,(H,39,44)(H,45,46)(H2,47,48,49);4-12,23-24,27,29,33H,13-22H2,1-3H3,(H,38,42)(H,43,44)(H2,45,46,47);5-12,22-23,25,29,39,45H,13-21H2,1-4H3,(H4-,35,36,41,42,43,44,46,47,48);5-12,21-22,24,28,31,37H,13-20H2,1-4H3,(H5-,33,34,39,40,41,42,43,44,45,46)/t31-,32-,34+,37?,39?,41?;30-,31-,33+,38?,40?;30-,31-,32+,36?,38?,40?;27-,29+,33?,35?,39?;23?,25-,29-,33?;22?,24-,28-/m111111/s1
InChIKeyRYKSGXGHGQQBTE-WFSRQXGZSA-N
MW4715.61 g/mol
LogP16.89
Rot. Bonds121

About [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate

[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate (PubChem CID 167660961) has the molecular formula C210H333B6N18O75P11 and a molecular weight of 4715.61 g/mol. Its IUPAC name is [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate.

Molecular Properties

Compound Name[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate
PubChem CID167660961
Molecular FormulaC210H333B6N18O75P11
Molecular Weight4715.61 g/mol
Exact Mass4714.05
IUPAC Name[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCNC(=O)CC(O)(C(=O)O)P(=O)([O-])O)CCO1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCOC(=O)NC(P(=O)([O-])O)P(=O)(O)O)CCO1.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(O)(P(=O)(O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1c[nH+]ccn1)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)([O-])O)CCO2
InChIInChI=1S/C38H65BN2O12P2.C37H63BN2O14P2.C37H63BN2O13P2.C34H47BN4O11P2.C33H48BN4O12P.C31H47BN4O13P2/c1-27(2)20-31(23-36(44)51-26-30-12-9-8-10-13-30)38(45)40-34(22-29(5)6)35(43)24-32(21-28(3)4)39-41(16-18-52-39,17-19-53-39)15-11-14-33(42)25-37(54(7,46)47)55(48,49)50;1-26(2)19-30(22-35(43)52-25-29-11-8-7-9-12-29)36(44)39-33(21-28(5)6)34(42)23-31(20-27(3)4)38-40(15-17-53-38,16-18-54-38)14-10-13-32(41)24-37(45,55(46,47)48)56(49,50)51;1-26(2)19-30(22-34(42)51-25-29-11-9-8-10-12-29)37(44)39-32(21-28(5)6)33(41)23-31(20-27(3)4)38-40(14-17-52-38,15-18-53-38)13-16-50-35(43)24-36(54(7,45)46)55(47,48)49;1-24(2)19-27(35-39(14-17-49-35,15-18-50-35)13-16-48-32(41)22-33(51(3,43)44)52(45,46)47)21-31(40)29(38-34(42)30-23-36-11-12-37-30)20-26-9-6-8-25-7-4-5-10-28(25)26;1-22(2)19-29(34-49-17-15-38(16-18-50-34)14-13-35-30(41)21-33(45,32(43)44)51(46,47)48)36-31(42)25(23(3)39)20-28(40)27-12-8-11-26(37(27)4)24-9-6-5-7-10-24;1-21(2)19-28(32-48-17-14-36(15-18-49-32)13-16-47-30(40)34-31(50(41,42)43)51(44,45)46)33-29(39)24(22(3)37)20-27(38)26-12-8-11-25(35(26)4)23-9-6-5-7-10-23/h8-10,12-13,27-29,31-32,34,37H,11,14-26H2,1-7H3,(H,40,45)(H,46,47)(H2,48,49,50);7-9,11-12,26-28,30-31,33,45H,10,13-25H2,1-6H3,(H,39,44)(H2,46,47,48)(H2,49,50,51);8-12,26-28,30-32,36H,13-25H2,1-7H3,(H,39,44)(H,45,46)(H2,47,48,49);4-12,23-24,27,29,33H,13-22H2,1-3H3,(H,38,42)(H,43,44)(H2,45,46,47);5-12,22-23,25,29,39,45H,13-21H2,1-4H3,(H4-,35,36,41,42,43,44,46,47,48);5-12,21-22,24,28,31,37H,13-20H2,1-4H3,(H5-,33,34,39,40,41,42,43,44,45,46)/t31-,32-,34+,37?,39?,41?;30-,31-,33+,38?,40?;30-,31-,32+,36?,38?,40?;27-,29+,33?,35?,39?;23?,25-,29-,33?;22?,24-,28-/m111111/s1
InChIKeyRYKSGXGHGQQBTE-WFSRQXGZSA-N
XLogP16.89
TPSA1360.97 Ų
H-Bond Donors29
H-Bond Acceptors61
Rotatable Bonds121
Heavy Atoms320
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004715.61
LogP ≤ 516.89
H-Bond Donors ≤ 529
H-Bond Acceptors ≤ 1061

Analyze [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate with MolForge

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Related Compounds

[3-[2-[1-[(1S)-1-[[(2S)-2-benzyl-4-oxo-4-pyrazin-4-ium-2-ylbutanoyl]amino]-3-methylbutyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxycarbonylamino]-1-hydroxy-1-phosphonopropyl]-hydroxyphosphinate;[6-[2-[1-[(1S)-1-[[(2S)-2-benzyl-4-oxo-4-pyrazin-4-ium-2-ylbutanoyl]amino]-3-methylbutyl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-hydroxy-6-oxo-1-phosphonohexyl]-hydroxyphosphinate;hydroxy-[6-[1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,12-dioxa-7-azonia-1-boranuidabicyclo[5.5.0]dodecan-7-yl]-3-oxo-1-phosphonohexyl]-oxophosphanium;hydrate
CID 167543551
[1-hydroxy-1-[hydroxy(methyl)phosphoryl]-6-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazine-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-3-oxohexyl]phosphonic acid
CID 159347187
[3-[3-[2-[(1R)-1-[[(2S)-2-benzyl-4-oxo-4-pyrazin-2-ylbutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]propylsulfanyl]-3-oxo-1-phosphonopropyl]phosphonic acid
CID 158418134
hydroxy-[[hydroxy(oxo)phosphaniumyl]-[5-[2-[(1R)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]pentanoylamino]methyl]phosphinate
CID 146768429
[[4-[2-[(1R)-1-[[(3R)-3-hydroxy-2-[(5-phenylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
CID 174022415
benzyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-2,3-dihydroxy-6-methyl-1-morpholin-4-ylheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 10417239
benzyl N-[(2S)-1-[[(2S)-1-[[3-hydroxy-6-methyl-1-oxo-1-(2-pyridin-2-ylethylamino)heptan-4-yl]amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70428838
benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-4,4,4-trifluoro-3-hydroxy-1-[(1S)-2-oxocyclohexyl]butan-2-yl]carbamoyl]octan-2-yl]carbamate
CID 157346892
benzyl N-[(2S)-1-[[(2S)-1-[[(3S,4S)-1-(butan-2-ylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-1-oxohexan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
CID 70429274
[[4-[methyl-[3-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,5-dihydro-2,4,3-benzodioxaborepin-7-yl]carbamoyl]oxybutanoylamino]-phosphonomethyl]phosphonic acid
CID 174022418
benzyl N-[(2S,5R)-1-(4-hydroxyphenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclopentyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate;benzyl (3R)-5-methyl-3-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]hexanoate;N-[(2S,5R)-1-(4-fluorophenyl)-7-methyl-3-oxo-5-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]carbamoyl]octan-2-yl]pyrazine-2-carboxamide;methyl (3S)-3-[(1S)-1-[[(2R,5S)-5-methyl-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[(1S)-2-oxocyclopentyl]ethyl]oxirane-2-carboxylate
CID 167664686
[2-(benzylamino)-2-oxoethyl]-[1-[[(2R)-3-(1H-imidazol-5-yl)-2-[[(2R)-3-naphthalen-1-yl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-3-methylbutyl]phosphinic acid
CID 70429325

Frequently Asked Questions

What is the IUPAC name of [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate?
The IUPAC name of [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate (CID 167660961) is [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate.
What is the SMILES notation for [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate?
The canonical SMILES for [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCNC(=O)CC(O)(C(=O)O)P(=O)([O-])O)CCO1.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1cccc(-c2ccccc2)[n+]1C)C(C)O)B1OCCN(CCOC(=O)NC(P(=O)([O-])O)P(=O)(O)O)CCO1.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(O)(P(=O)(O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCCC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)c1c[nH+]ccn1)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)([O-])O)CCO2.
What is the InChIKey of [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate?
The InChIKey is RYKSGXGHGQQBTE-WFSRQXGZSA-N. The full InChI is InChI=1S/C38H65BN2O12P2.C37H63BN2O14P2.C37H63BN2O13P2.C34H47BN4O11P2.C33H48BN4O12P.C31H47BN4O13P2/c1-27(2)20-31(23-36(44)51-26-30-12-9-8-10-13-30)38(45)40-34(22-29(5)6)35(43)24-32(21-28(3)4)39-41(16-18-52-39,17-19-53-39)15-11-14-33(42)25-37(54(7,46)47)55(48,49)50;1-26(2)19-30(22-35(43)52-25-29-11-8-7-9-12-29)36(44)39-33(21-28(5)6)34(42)23-31(20-27(3)4)38-40(15-17-53-38,16-18-54-38)14-10-13-32(41)24-37(45,55(46,47)48)56(49,50)51;1-26(2)19-30(22-34(42)51-25-29-11-9-8-10-12-29)37(44)39-32(21-28(5)6)33(41)23-31(20-27(3)4)38-40(14-17-52-38,15-18-53-38)13-16-50-35(43)24-36(54(7,45)46)55(47,48)49;1-24(2)19-27(35-39(14-17-49-35,15-18-50-35)13-16-48-32(41)22-33(51(3,43)44)52(45,46)47)21-31(40)29(38-34(42)30-23-36-11-12-37-30)20-26-9-6-8-25-7-4-5-10-28(25)26;1-22(2)19-29(34-49-17-15-38(16-18-50-34)14-13-35-30(41)21-33(45,32(43)44)51(46,47)48)36-31(42)25(23(3)39)20-28(40)27-12-8-11-26(37(27)4)24-9-6-5-7-10-24;1-21(2)19-28(32-48-17-14-36(15-18-49-32)13-16-47-30(40)34-31(50(41,42)43)51(44,45)46)33-29(39)24(22(3)37)20-27(38)26-12-8-11-25(35(26)4)23-9-6-5-7-10-23/h8-10,12-13,27-29,31-32,34,37H,11,14-26H2,1-7H3,(H,40,45)(H,46,47)(H2,48,49,50);7-9,11-12,26-28,30-31,33,45H,10,13-25H2,1-6H3,(H,39,44)(H2,46,47,48)(H2,49,50,51);8-12,26-28,30-32,36H,13-25H2,1-7H3,(H,39,44)(H,45,46)(H2,47,48,49);4-12,23-24,27,29,33H,13-22H2,1-3H3,(H,38,42)(H,43,44)(H2,45,46,47);5-12,22-23,25,29,39,45H,13-21H2,1-4H3,(H4-,35,36,41,42,43,44,46,47,48);5-12,21-22,24,28,31,37H,13-20H2,1-4H3,(H5-,33,34,39,40,41,42,43,44,45,46)/t31-,32-,34+,37?,39?,41?;30-,31-,33+,38?,40?;30-,31-,32+,36?,38?,40?;27-,29+,33?,35?,39?;23?,25-,29-,33?;22?,24-,28-/m111111/s1.
What are the key properties of [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate?
[1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate has a molecular weight of 4715.61 g/mol, XLogP of 16.89, 121 rotatable bonds, 29 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for [1-carboxy-1-hydroxy-3-[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-3-oxopropyl]-hydroxyphosphinate;[3-[2-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-[hydroxy(methyl)phosphoryl]-3-oxohexyl]phosphonic acid;[6-[1-[(4R,7S)-2,9-dimethyl-7-[[(2R)-4-methyl-2-(2-oxo-2-phenylmethoxyethyl)pentanoyl]amino]-6-oxodecan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]-1-hydroxy-3-oxo-1-phosphonohexyl]phosphonic acid;hydroxy-[[2-[2-[(1S)-1-[[(2R)-2-(1-hydroxyethyl)-4-(1-methyl-6-phenylpyridin-1-ium-2-yl)-4-oxobutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]ethoxycarbonylamino]-phosphonomethyl]phosphinate;hydroxy-[1-[hydroxy(methyl)phosphoryl]-3-[2-[1-[(4R,7S)-2-methyl-8-naphthalen-1-yl-6-oxo-7-(pyrazin-4-ium-2-carbonylamino)octan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-3-oxopropyl]phosphinate is sourced from PubChem (CID 167660961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).