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

C29H43BN6O10P2 — CID 146768429

IUPAChydroxy-[[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
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCCC(=O)NC([P+](=O)O)P(=O)([O-])O)CCO1
InChIInChI=1S/C29H43BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-4-3-5-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-6-10-26(37)35-29(47(40)41)48(42,43)44/h3-5,8-9,11-12,20-21,23,25,29H,6-7,10,13-19H2,1-2H3,(H5-,33,34,35,37,38,39,40,41,42,43,44)/t23-,25+,29?/m1/s1
InChIKeyRREAVPXRFQDPDQ-WHZDWUEFSA-N
MW708.46 g/mol
LogP0.58
Rot. Bonds17

About 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

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 (PubChem CID 146768429) has the molecular formula C29H43BN6O10P2 and a molecular weight of 708.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehydroxy-[[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
PubChem CID146768429
Molecular FormulaC29H43BN6O10P2
Molecular Weight708.46 g/mol
Exact Mass708.26
IUPAC Namehydroxy-[[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
SMILESCC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCCC(=O)NC([P+](=O)O)P(=O)([O-])O)CCO1
InChIInChI=1S/C29H43BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-4-3-5-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-6-10-26(37)35-29(47(40)41)48(42,43)44/h3-5,8-9,11-12,20-21,23,25,29H,6-7,10,13-19H2,1-2H3,(H5-,33,34,35,37,38,39,40,41,42,43,44)/t23-,25+,29?/m1/s1
InChIKeyRREAVPXRFQDPDQ-WHZDWUEFSA-N
XLogP0.58
TPSA232.44 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.46
LogP ≤ 50.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

[[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
[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
[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
[[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
[[[6-[methyl-[2-[(1S)-3-methyl-1-[[(2R)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-1,3,2-benzodioxaborol-5-yl]amino]-6-oxohexanoyl]amino]-phosphonomethyl]phosphonic acid
CID 174022417
N-[(2S)-1-[[(1R)-1-[6-[2-[4-(4-iodophenyl)butanoylamino]ethyl]-4,8-dioxo-1,3,6,2-dioxazaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 175927232
N-[(2S)-1-[[(1R)-1-[(5S,7R)-5,7-dimethyl-4,8-dioxo-1,3,6,2-trioxaborocan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 140759207
N-[(2S)-1-[[(1R)-1-[(8R)-6,8-dimethyl-4,9-dioxo-1,3,6,2-dioxazaboronan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504699
2-[(4S)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
CID 69038254
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
N-[(2S)-1-[[(1R)-1-[(2S,6R,8S,9R)-2,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 163614781
N-[1-[[3-methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 53394995

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCCC(=O)NC([P+](=O)O)P(=O)([O-])O)CCO1.
What is the InChIKey of 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?
The InChIKey is RREAVPXRFQDPDQ-WHZDWUEFSA-N. The full InChI is InChI=1S/C29H43BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-4-3-5-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-6-10-26(37)35-29(47(40)41)48(42,43)44/h3-5,8-9,11-12,20-21,23,25,29H,6-7,10,13-19H2,1-2H3,(H5-,33,34,35,37,38,39,40,41,42,43,44)/t23-,25+,29?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 708.46 g/mol, XLogP of 0.58, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146768429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).