[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

C29H44BN6O11P — CID 145307404

IUPAC[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
SMILESCC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCNC(=O)CC(O)(C(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C29H44BN6O11P/c1-20(2)16-24(35-26(38)22(17-21-6-4-3-5-7-21)34-27(39)23-19-31-8-9-32-23)30-46-14-12-36(13-15-47-30)11-10-33-25(37)18-29(42,28(40)41)48(43,44)45/h3-9,19-20,22,24,28,40-42H,10-18H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)/t22-,24?,29?/m1/s1
InChIKeyDQGVSNSBFVNNHM-LWHMTTJCSA-N
MW694.49 g/mol
LogP-1.59
Rot. Bonds16

About [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

[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 (PubChem CID 145307404) has the molecular formula C29H44BN6O11P and a molecular weight of 694.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145307404
Molecular FormulaC29H44BN6O11P
Molecular Weight694.49 g/mol
Exact Mass694.29
IUPAC Name[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
SMILESCC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCNC(=O)CC(O)(C(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C29H44BN6O11P/c1-20(2)16-24(35-26(38)22(17-21-6-4-3-5-7-21)34-27(39)23-19-31-8-9-32-23)30-46-14-12-36(13-15-47-30)11-10-33-25(37)18-29(42,28(40)41)48(43,44)45/h3-9,19-20,22,24,28,40-42H,10-18H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)/t22-,24?,29?/m1/s1
InChIKeyDQGVSNSBFVNNHM-LWHMTTJCSA-N
XLogP-1.59
TPSA253.00 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.49
LogP ≤ 5-1.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 with MolForge

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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
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
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
[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
N-[(2S)-1-[[(1R)-1-[(5R)-4-[(1R)-1,2-dihydroxyethyl]-5-[(1R)-1,3-dihydroxypropyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 59926151
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
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
N-[(2S)-1-[[3-methyl-1-[(1S,2S,6R)-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 163634738
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
methyl 2-[(4R)-2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetate
CID 153415845

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CC(NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCNC(=O)CC(O)(C(O)O)P(=O)(O)O)CCO1.
What is the InChIKey of [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?
The InChIKey is DQGVSNSBFVNNHM-LWHMTTJCSA-N. The full InChI is InChI=1S/C29H44BN6O11P/c1-20(2)16-24(35-26(38)22(17-21-6-4-3-5-7-21)34-27(39)23-19-31-8-9-32-23)30-46-14-12-36(13-15-47-30)11-10-33-25(37)18-29(42,28(40)41)48(43,44)45/h3-9,19-20,22,24,28,40-42H,10-18H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)(H2,43,44,45)/t22-,24?,29?/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 694.49 g/mol, XLogP of -1.59, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145307404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).