[[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

C29H45BN6O10P2 — CID 174022451

IUPAC[[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
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCC(=O)NC(P(C)(=O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C29H45BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-5-4-6-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-10-26(37)35-29(47(3,40)41)48(42,43)44/h4-6,8-9,11-12,20-21,23,25,29H,7,10,13-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)(H,40,41)(H2,42,43,44)/t23-,25-,29?/m1/s1
InChIKeyWPPIGQUOPMPBAZ-WXRWGJROSA-N
MW710.47 g/mol
LogP0.98
Rot. Bonds16

About [[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

[[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 (PubChem CID 174022451) has the molecular formula C29H45BN6O10P2 and a molecular weight of 710.47 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID174022451
Molecular FormulaC29H45BN6O10P2
Molecular Weight710.47 g/mol
Exact Mass710.28
IUPAC Name[[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
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCC(=O)NC(P(C)(=O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C29H45BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-5-4-6-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-10-26(37)35-29(47(3,40)41)48(42,43)44/h4-6,8-9,11-12,20-21,23,25,29H,7,10,13-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)(H,40,41)(H2,42,43,44)/t23-,25-,29?/m1/s1
InChIKeyWPPIGQUOPMPBAZ-WXRWGJROSA-N
XLogP0.98
TPSA229.61 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.47
LogP ≤ 50.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[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
[[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
[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-[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
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCCN(CCCC(=O)NC(P(C)(=O)O)P(=O)(O)O)CCO1.
What is the InChIKey of [[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?
The InChIKey is WPPIGQUOPMPBAZ-WXRWGJROSA-N. The full InChI is InChI=1S/C29H45BN6O10P2/c1-21(2)18-25(34-27(38)23(19-22-8-5-4-6-9-22)33-28(39)24-20-31-11-12-32-24)30-45-16-14-36(15-17-46-30)13-7-10-26(37)35-29(47(3,40)41)48(42,43)44/h4-6,8-9,11-12,20-21,23,25,29H,7,10,13-19H2,1-3H3,(H,33,39)(H,34,38)(H,35,37)(H,40,41)(H2,42,43,44)/t23-,25-,29?/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 710.47 g/mol, XLogP of 0.98, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 174022451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).