[[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

C34H45BN6O13P2 — CID 174022418

IUPAC[[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
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCc2ccc(N(C)C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2CO1
InChIInChI=1S/C34H45BN6O13P2/c1-22(2)16-29(39-31(43)27(17-23-8-5-4-6-9-23)38-32(44)28-19-36-13-14-37-28)35-53-20-24-11-12-26(18-25(24)21-54-35)41(3)34(45)52-15-7-10-30(42)40-33(55(46,47)48)56(49,50)51/h4-6,8-9,11-14,18-19,22,27,29,33H,7,10,15-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)(H2,46,47,48)(H2,49,50,51)/t27-,29-/m1/s1
InChIKeyUQXGZZXATKTWNO-XRKRLSELSA-N
MW818.52 g/mol
LogP2.23
Rot. Bonds17

About [[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

[[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 (PubChem CID 174022418) has the molecular formula C34H45BN6O13P2 and a molecular weight of 818.52 g/mol. Its IUPAC name is [[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.

Molecular Properties

Compound Name[[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
PubChem CID174022418
Molecular FormulaC34H45BN6O13P2
Molecular Weight818.52 g/mol
Exact Mass818.26
IUPAC Name[[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
SMILESCC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCc2ccc(N(C)C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2CO1
InChIInChI=1S/C34H45BN6O13P2/c1-22(2)16-29(39-31(43)27(17-23-8-5-4-6-9-23)38-32(44)28-19-36-13-14-37-28)35-53-20-24-11-12-26(18-25(24)21-54-35)41(3)34(45)52-15-7-10-30(42)40-33(55(46,47)48)56(49,50)51/h4-6,8-9,11-14,18-19,22,27,29,33H,7,10,15-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)(H2,46,47,48)(H2,49,50,51)/t27-,29-/m1/s1
InChIKeyUQXGZZXATKTWNO-XRKRLSELSA-N
XLogP2.23
TPSA276.14 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.52
LogP ≤ 52.23
H-Bond Donors ≤ 57
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'}

Analyze [[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 with MolForge

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Related Compounds

[[[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
[[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-[(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-[(4R)-4-[2-(dimethylamino)-2-oxoethyl]-4-(dimethylcarbamoyl)-6-oxo-1,3,2-dioxaborinan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154504564
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
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
N-[1-[[1-[4-(6-hydroxyhexyl)-5-[11-[2-(2-methoxyethoxy)ethylamino]-11-oxoundecyl]-1,3,2-dioxaborolan-2-yl]-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 154623806
[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
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-[[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
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 [[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?
The IUPAC name of [[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) is [[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.
What is the SMILES notation for [[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?
The canonical SMILES for [[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 is CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cnccn1)B1OCc2ccc(N(C)C(=O)OCCCC(=O)NC(P(=O)(O)O)P(=O)(O)O)cc2CO1.
What is the InChIKey of [[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?
The InChIKey is UQXGZZXATKTWNO-XRKRLSELSA-N. The full InChI is InChI=1S/C34H45BN6O13P2/c1-22(2)16-29(39-31(43)27(17-23-8-5-4-6-9-23)38-32(44)28-19-36-13-14-37-28)35-53-20-24-11-12-26(18-25(24)21-54-35)41(3)34(45)52-15-7-10-30(42)40-33(55(46,47)48)56(49,50)51/h4-6,8-9,11-14,18-19,22,27,29,33H,7,10,15-17,20-21H2,1-3H3,(H,38,44)(H,39,43)(H,40,42)(H2,46,47,48)(H2,49,50,51)/t27-,29-/m1/s1.
What are the key properties of [[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?
[[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 has a molecular weight of 818.52 g/mol, XLogP of 2.23, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[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 is sourced from PubChem (CID 174022418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).