[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

C30H45BN4O11P2S — CID 158418134

IUPAC[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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)c1cnccn1)Cc1ccccc1)B1OCCN(CCCSC(=O)CC(P(=O)(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C30H45BN4O11P2S/c1-22(2)17-27(34-30(38)24(18-23-7-4-3-5-8-23)19-26(36)25-21-32-9-10-33-25)31-45-14-12-35(13-15-46-31)11-6-16-49-28(37)20-29(47(39,40)41)48(42,43)44/h3-5,7-10,21-22,24,27,29H,6,11-20H2,1-2H3,(H,34,38)(H2,39,40,41)(H2,42,43,44)/t24-,27-/m0/s1
InChIKeyAFFHHSCBBJLICZ-IGKIAQTJSA-N
MW742.53 g/mol
LogP2.54
Rot. Bonds18

About [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

[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 (PubChem CID 158418134) has the molecular formula C30H45BN4O11P2S and a molecular weight of 742.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID158418134
Molecular FormulaC30H45BN4O11P2S
Molecular Weight742.53 g/mol
Exact Mass742.24
IUPAC Name[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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(=O)c1cnccn1)Cc1ccccc1)B1OCCN(CCCSC(=O)CC(P(=O)(O)O)P(=O)(O)O)CCO1
InChIInChI=1S/C30H45BN4O11P2S/c1-22(2)17-27(34-30(38)24(18-23-7-4-3-5-8-23)19-26(36)25-21-32-9-10-33-25)31-45-14-12-35(13-15-46-31)11-6-16-49-28(37)20-29(47(39,40)41)48(42,43)44/h3-5,7-10,21-22,24,27,29H,6,11-20H2,1-2H3,(H,34,38)(H2,39,40,41)(H2,42,43,44)/t24-,27-/m0/s1
InChIKeyAFFHHSCBBJLICZ-IGKIAQTJSA-N
XLogP2.54
TPSA225.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.53
LogP ≤ 52.54
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'}, {'alert_name': 'thioester', '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
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
N-[(5R)-5-[(4S)-4-[2-[(1R)-1-[(2-benzyl-4-oxo-4-pyrazin-2-ylbutanoyl)amino]-3-methylbutyl]-5-oxo-1,3,2-dioxaborolan-4-yl]-5-oxo-1,3,2-dioxaborolan-2-yl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159152936
3-benzyl-1-pyrazin-2-ylpentane-1,4-dione
CID 147169443
2-benzyl-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-pyrazin-2-ylbutanamide;2-[(1R)-1-hydroxyethyl]-N-[3-methyl-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-4-oxo-4-(6-phenyl-2-pyridinyl)butanamide
CID 158608148
[[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
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
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
[[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)-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-[(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)C[C@H](NC(=O)[C@H](CC(=O)c1cnccn1)Cc1ccccc1)B1OCCN(CCCSC(=O)CC(P(=O)(O)O)P(=O)(O)O)CCO1.
What is the InChIKey of [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?
The InChIKey is AFFHHSCBBJLICZ-IGKIAQTJSA-N. The full InChI is InChI=1S/C30H45BN4O11P2S/c1-22(2)17-27(34-30(38)24(18-23-7-4-3-5-8-23)19-26(36)25-21-32-9-10-33-25)31-45-14-12-35(13-15-46-31)11-6-16-49-28(37)20-29(47(39,40)41)48(42,43)44/h3-5,7-10,21-22,24,27,29H,6,11-20H2,1-2H3,(H,34,38)(H2,39,40,41)(H2,42,43,44)/t24-,27-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 742.53 g/mol, XLogP of 2.54, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 158418134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).