[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid

C32H48BN3O12P2 — CID 159397390

IUPAC[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid
SMILESCC(C)C[C@H](CC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2
InChIInChI=1S/C32H48BN3O12P2/c1-22(2)16-27(18-28(38)31(23(3)37)35-32(40)26-17-25(20-34-21-26)24-8-6-5-7-9-24)33-36(11-14-47-33,12-15-48-33)10-13-46-29(39)19-30(49(4,41)42)50(43,44)45/h5-9,17,20-23,27,30-31,37H,10-16,18-19H2,1-4H3,(H,35,40)(H,41,42)(H2,43,44,45)/t23-,27-,30?,31?,33?,36?/m1/s1
InChIKeyRGABKTBQWRVKHR-CNVIBKIVSA-N
MW739.51 g/mol
LogP2.76
Rot. Bonds17

About [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid

[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid (PubChem CID 159397390) has the molecular formula C32H48BN3O12P2 and a molecular weight of 739.51 g/mol. Its IUPAC name is [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid
PubChem CID159397390
Molecular FormulaC32H48BN3O12P2
Molecular Weight739.51 g/mol
Exact Mass739.28
IUPAC Name[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid
SMILESCC(C)C[C@H](CC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2
InChIInChI=1S/C32H48BN3O12P2/c1-22(2)16-27(18-28(38)31(23(3)37)35-32(40)26-17-25(20-34-21-26)24-8-6-5-7-9-24)33-36(11-14-47-33,12-15-48-33)10-13-46-29(39)19-30(49(4,41)42)50(43,44)45/h5-9,17,20-23,27,30-31,37H,10-16,18-19H2,1-4H3,(H,35,40)(H,41,42)(H2,43,44,45)/t23-,27-,30?,31?,33?,36?/m1/s1
InChIKeyRGABKTBQWRVKHR-CNVIBKIVSA-N
XLogP2.76
TPSA218.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.51
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid with MolForge

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Related Compounds

[[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
N-(2-methylpropyl)-5-phenylpyridine-3-carboxamide
CID 42845323
N-[(2R)-butan-2-yl]-5-(4-phenoxyphenyl)pyridine-3-carboxamide
CID 93232609
[(1R)-1-[[(2S,3R)-3-hydroxy-2-[(5-thiophen-2-ylpyridine-3-carbonyl)amino]butanoyl]amino]-3-methylbutyl]boronic acid
CID 11676094
[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
propan-2-yl 2-[(4S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
CID 159562181
N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-9-phenyl-3,5-dioxa-9-aza-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 159937869
N-(2-amino-1-cyclohexylethyl)-5-phenylpyridine-3-carboxamide
CID 119590618
N-[(2R,3S,6R)-2-hydroxy-8-methyl-6-[(1R,7S)-11-methyl-2,6-dioxo-3,5,9-trioxa-11-aza-4-borabicyclo[5.3.1]undecan-4-yl]-4-oxononan-3-yl]-6-phenylpyridine-2-carboxamide
CID 147948304
(2R,3S)-3-hydroxy-2-(pyridine-3-carbonylamino)butanoic acid
CID 843815
CID 158232994
CID 158232994
methyl (4R,5S)-2-[(4R,7S,8R)-8-hydroxy-2-methyl-6-oxo-7-[(6-phenylpyridine-2-carbonyl)amino]nonan-4-yl]-5-(methylamino)-6-oxo-1,3,2-dioxaborinane-4-carboxylate
CID 147197532

Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid?
The IUPAC name of [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid (CID 159397390) is [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid.
What is the SMILES notation for [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid?
The canonical SMILES for [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid is CC(C)C[C@H](CC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)[B-]12OCC[N+]1(CCOC(=O)CC(P(C)(=O)O)P(=O)(O)O)CCO2.
What is the InChIKey of [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid?
The InChIKey is RGABKTBQWRVKHR-CNVIBKIVSA-N. The full InChI is InChI=1S/C32H48BN3O12P2/c1-22(2)16-27(18-28(38)31(23(3)37)35-32(40)26-17-25(20-34-21-26)24-8-6-5-7-9-24)33-36(11-14-47-33,12-15-48-33)10-13-46-29(39)19-30(49(4,41)42)50(43,44)45/h5-9,17,20-23,27,30-31,37H,10-16,18-19H2,1-4H3,(H,35,40)(H,41,42)(H2,43,44,45)/t23-,27-,30?,31?,33?,36?/m1/s1.
What are the key properties of [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid?
[3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid has a molecular weight of 739.51 g/mol, XLogP of 2.76, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-[(4R,8R)-8-hydroxy-2-methyl-6-oxo-7-[(5-phenylpyridine-3-carbonyl)amino]nonan-4-yl]-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-5-yl]ethoxy]-1-[hydroxy(methyl)phosphoryl]-3-oxopropyl]phosphonic acid is sourced from PubChem (CID 159397390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).