[[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

C30H46BN5O12P2 — CID 174022415

IUPAC[[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
SMILESCC(C)C[C@H](NC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)B1OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C30H46BN5O12P2/c1-20(2)16-25(31-47-14-12-36(13-15-48-31)11-7-10-26(38)34-30(49(41,42)43)50(44,45)46)33-29(40)27(21(3)37)35-28(39)24-17-23(18-32-19-24)22-8-5-4-6-9-22/h4-6,8-9,17-21,25,27,30,37H,7,10-16H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H2,41,42,43)(H2,44,45,46)/t21-,25+,27?/m1/s1
InChIKeyAJTWHSGTHQAEHE-ROEJTFNWSA-N
MW741.48 g/mol
LogP0.67
Rot. Bonds16

About [[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

[[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 (PubChem CID 174022415) has the molecular formula C30H46BN5O12P2 and a molecular weight of 741.48 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID174022415
Molecular FormulaC30H46BN5O12P2
Molecular Weight741.48 g/mol
Exact Mass741.27
IUPAC Name[[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
SMILESCC(C)C[C@H](NC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)B1OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C30H46BN5O12P2/c1-20(2)16-25(31-47-14-12-36(13-15-48-31)11-7-10-26(38)34-30(49(41,42)43)50(44,45)46)33-29(40)27(21(3)37)35-28(39)24-17-23(18-32-19-24)22-8-5-4-6-9-22/h4-6,8-9,17-21,25,27,30,37H,7,10-16H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H2,41,42,43)(H2,44,45,46)/t21-,25+,27?/m1/s1
InChIKeyAJTWHSGTHQAEHE-ROEJTFNWSA-N
XLogP0.67
TPSA257.18 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.48
LogP ≤ 50.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

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Related Compounds

[[4-[2-[(1R)-1-[[(3R)-2-[[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyridine-3-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]-phosphonomethyl]phosphonic acid
CID 174022466
[[hydroxy(methyl)phosphoryl]-[4-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]butanoylamino]methyl]phosphonic acid
CID 174022451
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
2,5-dibromo-N-[1-[[(1R)-1-[6-(3-hydroxypropyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402807
[1,1,2-trihydroxy-4-[2-[2-[3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,6,2-dioxazaborocan-6-yl]ethylamino]-4-oxobutan-2-yl]phosphonic acid
CID 145307404
[(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-[(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
3-bromo-2,6-dichloro-N-[(2S)-1-[[(1R)-1-[6-(2-hydroxyethyl)-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 145402704
[[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
N-[(2S,3R)-1-[[(1R)-1-[(1S,7S)-9,11-dimethyl-2,6-dioxo-3,5-dioxa-9,11-diaza-4-borabicyclo[5.3.1]undecan-4-yl]-3-methylbutyl]amino]-3-hydroxy-1-oxobutan-2-yl]-6-phenylpyridine-2-carboxamide
CID 154504668
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 11641362
N-[(2S,3R)-3-hydroxy-1-[[(1R)-3-methyl-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-oxobutan-2-yl]pyridine-3-carboxamide
CID 59855862

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)C[C@H](NC(=O)C(NC(=O)c1cncc(-c2ccccc2)c1)[C@@H](C)O)B1OCCN(CCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)CCO1.
What is the InChIKey of [[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?
The InChIKey is AJTWHSGTHQAEHE-ROEJTFNWSA-N. The full InChI is InChI=1S/C30H46BN5O12P2/c1-20(2)16-25(31-47-14-12-36(13-15-48-31)11-7-10-26(38)34-30(49(41,42)43)50(44,45)46)33-29(40)27(21(3)37)35-28(39)24-17-23(18-32-19-24)22-8-5-4-6-9-22/h4-6,8-9,17-21,25,27,30,37H,7,10-16H2,1-3H3,(H,33,40)(H,34,38)(H,35,39)(H2,41,42,43)(H2,44,45,46)/t21-,25+,27?/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 741.48 g/mol, XLogP of 0.67, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 174022415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).