[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

C96H150B3N13O37P6+2 — CID 167543551

IUPAC[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
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)CCCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)NCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH+]ccn1)[B-]12OCCCC[N+]1(CCCC(=O)CC([P+](=O)O)P(=O)(O)O)CCCCO2.O
InChIInChI=1S/C34H51BN4O10P2.C32H49BN4O13P2.C30H46BN5O13P2.H2O/c1-26(2)21-28(23-32(41)30(22-27-11-4-3-5-12-27)38-34(42)31-25-36-14-15-37-31)35-39(16-6-8-19-48-35,17-7-9-20-49-35)18-10-13-29(40)24-33(50(43)44)51(45,46)47;1-24(2)20-29(36-31(40)26(21-25-8-4-3-5-9-25)22-28(38)27-23-34-12-13-35-27)33-37(15-18-49-33,16-19-50-33)14-17-48-30(39)10-6-7-11-32(41,51(42,43)44)52(45,46)47;1-22(2)18-27(35-28(38)24(19-23-6-4-3-5-7-23)20-26(37)25-21-32-10-11-33-25)31-36(13-16-48-31,14-17-49-31)12-15-47-29(39)34-9-8-30(40,50(41,42)43)51(44,45)46;/h3-5,11-12,14-15,25-26,28,30,33H,6-10,13,16-24H2,1-2H3,(H3-,38,42,43,44,45,46,47);3-5,8-9,12-13,23-24,26,29,41H,6-7,10-11,14-22H2,1-2H3,(H,36,40)(H2,42,43,44)(H2,45,46,47);3-7,10-11,21-22,24,27,40H,8-9,12-20H2,1-2H3,(H,34,39)(H,35,38)(H2,41,42,43)(H2,44,45,46);1H2/p+2/t28-,30+,33?,35?,39?;26-,29+,33?,37?;24-,27+,31?,36?;/m100./s1
InChIKeyCEPDDOBKCIZPIH-NOXCDJONSA-P
MW2296.59 g/mol
LogP3.53
Rot. Bonds56

About [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

[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 (PubChem CID 167543551) has the molecular formula C96H150B3N13O37P6+2 and a molecular weight of 2296.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID167543551
Molecular FormulaC96H150B3N13O37P6+2
Molecular Weight2296.59 g/mol
Exact Mass2295.89
IUPAC Name[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
SMILESCC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)CCCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)NCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH+]ccn1)[B-]12OCCCC[N+]1(CCCC(=O)CC([P+](=O)O)P(=O)(O)O)CCCCO2.O
InChIInChI=1S/C34H51BN4O10P2.C32H49BN4O13P2.C30H46BN5O13P2.H2O/c1-26(2)21-28(23-32(41)30(22-27-11-4-3-5-12-27)38-34(42)31-25-36-14-15-37-31)35-39(16-6-8-19-48-35,17-7-9-20-49-35)18-10-13-29(40)24-33(50(43)44)51(45,46)47;1-24(2)20-29(36-31(40)26(21-25-8-4-3-5-9-25)22-28(38)27-23-34-12-13-35-27)33-37(15-18-49-33,16-19-50-33)14-17-48-30(39)10-6-7-11-32(41,51(42,43)44)52(45,46)47;1-22(2)18-27(35-28(38)24(19-23-6-4-3-5-7-23)20-26(37)25-21-32-10-11-33-25)31-36(13-16-48-31,14-17-49-31)12-15-47-29(39)34-9-8-30(40,50(41,42)43)51(44,45)46;/h3-5,11-12,14-15,25-26,28,30,33H,6-10,13,16-24H2,1-2H3,(H3-,38,42,43,44,45,46,47);3-5,8-9,12-13,23-24,26,29,41H,6-7,10-11,14-22H2,1-2H3,(H,36,40)(H2,42,43,44)(H2,45,46,47);3-7,10-11,21-22,24,27,40H,8-9,12-20H2,1-2H3,(H,34,39)(H,35,38)(H2,41,42,43)(H2,44,45,46);1H2/p+2/t28-,30+,33?,35?,39?;26-,29+,33?,37?;24-,27+,31?,36?;/m100./s1
InChIKeyCEPDDOBKCIZPIH-NOXCDJONSA-P
XLogP3.53
TPSA759.25 Ų
H-Bond Donors15
H-Bond Acceptors30
Rotatable Bonds56
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002296.59
LogP ≤ 53.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
CID 158232994
CID 158232994
[1-hydroxy-3-[3-[1-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-2,9-dioxa-1λ4-thiabicyclo[4.3.1]decan-5-yl]propoxycarbonylamino]-1-phosphonopropyl]phosphonic acid
CID 145307496
N-[(2S,5R)-7-methyl-5-(6-methyl-3,8-dioxo-2,9-dioxa-6-azonia-1-boranuidabicyclo[4.3.0]nonan-1-yl)-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 157213955
N-[(5R)-5-[(4S)-4-[2-[(1R)-1-[(2-benzyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]-5-oxo-1,3,2-dioxaborolan-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159152936
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
CID 159068150
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
N-[(2S,5R)-5-(3,7-dioxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159178582
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
tert-butyl N-[6-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-benzyl-3,6-dioxo-1-phenylhexan-2-yl]carbamate
CID 20739133
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)CCCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@@H](NC(=O)[C@H](CC(=O)c1c[nH+]ccn1)Cc1ccccc1)[B-]12OCC[N+]1(CCOC(=O)NCCC(O)(P(=O)([O-])O)P(=O)(O)O)CCO2.CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1c[nH+]ccn1)[B-]12OCCCC[N+]1(CCCC(=O)CC([P+](=O)O)P(=O)(O)O)CCCCO2.O.
What is the InChIKey of [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?
The InChIKey is CEPDDOBKCIZPIH-NOXCDJONSA-P. The full InChI is InChI=1S/C34H51BN4O10P2.C32H49BN4O13P2.C30H46BN5O13P2.H2O/c1-26(2)21-28(23-32(41)30(22-27-11-4-3-5-12-27)38-34(42)31-25-36-14-15-37-31)35-39(16-6-8-19-48-35,17-7-9-20-49-35)18-10-13-29(40)24-33(50(43)44)51(45,46)47;1-24(2)20-29(36-31(40)26(21-25-8-4-3-5-9-25)22-28(38)27-23-34-12-13-35-27)33-37(15-18-49-33,16-19-50-33)14-17-48-30(39)10-6-7-11-32(41,51(42,43)44)52(45,46)47;1-22(2)18-27(35-28(38)24(19-23-6-4-3-5-7-23)20-26(37)25-21-32-10-11-33-25)31-36(13-16-48-31,14-17-49-31)12-15-47-29(39)34-9-8-30(40,50(41,42)43)51(44,45)46;/h3-5,11-12,14-15,25-26,28,30,33H,6-10,13,16-24H2,1-2H3,(H3-,38,42,43,44,45,46,47);3-5,8-9,12-13,23-24,26,29,41H,6-7,10-11,14-22H2,1-2H3,(H,36,40)(H2,42,43,44)(H2,45,46,47);3-7,10-11,21-22,24,27,40H,8-9,12-20H2,1-2H3,(H,34,39)(H,35,38)(H2,41,42,43)(H2,44,45,46);1H2/p+2/t28-,30+,33?,35?,39?;26-,29+,33?,37?;24-,27+,31?,36?;/m100./s1.
What are the key properties of [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?
[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 has a molecular weight of 2296.59 g/mol, XLogP of 3.53, 56 rotatable bonds, 15 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 167543551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).