methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate

C25H30BN3O8 — CID 159044928

IUPACmethyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1O[B-]2(C(CC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)CC(C)C)OC(=O)[C@H]1[OH+]2
InChIInChI=1S/C25H30BN3O8/c1-15(2)11-17(26-35-21(24(32)34-3)22(36-26)25(33)37-26)13-20(30)18(12-16-7-5-4-6-8-16)29-23(31)19-14-27-9-10-28-19/h4-10,14-15,17-18,21-22,36H,11-13H2,1-3H3,(H,29,31)/t17?,18-,21+,22-,26?/m0/s1
InChIKeyJWNMHORUVSFOKE-TWBSWZLVSA-N
MW511.34 g/mol
LogP1.16
Rot. Bonds11

About methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate

methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate (PubChem CID 159044928) has the molecular formula C25H30BN3O8 and a molecular weight of 511.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate
PubChem CID159044928
Molecular FormulaC25H30BN3O8
Molecular Weight511.34 g/mol
Exact Mass511.21
IUPAC Namemethyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate
SMILESCOC(=O)[C@@H]1O[B-]2(C(CC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)CC(C)C)OC(=O)[C@H]1[OH+]2
InChIInChI=1S/C25H30BN3O8/c1-15(2)11-17(26-35-21(24(32)34-3)22(36-26)25(33)37-26)13-20(30)18(12-16-7-5-4-6-8-16)29-23(31)19-14-27-9-10-28-19/h4-10,14-15,17-18,21-22,36H,11-13H2,1-3H3,(H,29,31)/t17?,18-,21+,22-,26?/m0/s1
InChIKeyJWNMHORUVSFOKE-TWBSWZLVSA-N
XLogP1.16
TPSA146.58 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate with MolForge

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Related Compounds

N-[(2S,5R)-5-(3,7-dioxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 159178582
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
N-[(2S,5R)-7-methyl-5-(6-methyl-3,8-dioxo-2,9-dioxa-6-azonia-1-boranuidabicyclo[4.3.0]nonan-1-yl)-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 157213955
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
methyl (4R,5R)-1-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]-3-oxo-2,7-dioxa-6-azonia-1-boranuidabicyclo[2.2.1]heptane-5-carboxylate
CID 156688106
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S,5R)-7-methyl-3-oxo-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)octan-2-yl]pyrazine-2-carboxamide
CID 160799138
N-[(2S,5R)-5-[ethyl(methyl)carbamoyl]-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336615
N-[(2S,5R)-7-methyl-3-oxo-5-[(5R)-4-oxo-5-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,2-dioxaborolan-2-yl]-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 148501897
N-[(2S,5R)-7-methyl-3-oxo-1-phenyl-5-[(5R,7R)-5,6,7-trimethyl-4-oxo-1,3,6,2-dioxazaborocan-2-yl]octan-2-yl]pyrazine-2-carboxamide
CID 147414347
[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate (CID 159044928) is methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate is COC(=O)[C@@H]1O[B-]2(C(CC(=O)[C@H](Cc3ccccc3)NC(=O)c3cnccn3)CC(C)C)OC(=O)[C@H]1[OH+]2.
What is the InChIKey of methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate?
The InChIKey is JWNMHORUVSFOKE-TWBSWZLVSA-N. The full InChI is InChI=1S/C25H30BN3O8/c1-15(2)11-17(26-35-21(24(32)34-3)22(36-26)25(33)37-26)13-20(30)18(12-16-7-5-4-6-8-16)29-23(31)19-14-27-9-10-28-19/h4-10,14-15,17-18,21-22,36H,11-13H2,1-3H3,(H,29,31)/t17?,18-,21+,22-,26?/m0/s1.
What are the key properties of methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate?
methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate has a molecular weight of 511.34 g/mol, XLogP of 1.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-5-oxo-2,6-dioxa-7-oxonia-1-boranuidabicyclo[2.2.1]heptane-3-carboxylate is sourced from PubChem (CID 159044928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).