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

C26H33BN4O6 — CID 157213955

IUPACN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC(=O)CC[N+]1(C)CC(=O)O2
InChIInChI=1S/C26H33BN4O6/c1-18(2)13-20(27-31(3,17-25(34)37-27)12-9-24(33)36-27)15-23(32)21(14-19-7-5-4-6-8-19)30-26(35)22-16-28-10-11-29-22/h4-8,10-11,16,18,20-21H,9,12-15,17H2,1-3H3,(H,30,35)/t20-,21+,27?,31?/m1/s1
InChIKeyVHOXXLPSXAAHHS-ZIFUEOPESA-N
MW508.38 g/mol
LogP2.08
Rot. Bonds10

About 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

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 (PubChem CID 157213955) has the molecular formula C26H33BN4O6 and a molecular weight of 508.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID157213955
Molecular FormulaC26H33BN4O6
Molecular Weight508.38 g/mol
Exact Mass508.25
IUPAC NameN-[(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
SMILESCC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC(=O)CC[N+]1(C)CC(=O)O2
InChIInChI=1S/C26H33BN4O6/c1-18(2)13-20(27-31(3,17-25(34)37-27)12-9-24(33)36-27)15-23(32)21(14-19-7-5-4-6-8-19)30-26(35)22-16-28-10-11-29-22/h4-8,10-11,16,18,20-21H,9,12-15,17H2,1-3H3,(H,30,35)/t20-,21+,27?,31?/m1/s1
InChIKeyVHOXXLPSXAAHHS-ZIFUEOPESA-N
XLogP2.08
TPSA124.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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

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
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
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
N-[(2S)-1-[[(1R)-3-methyl-1-[(1S,7S)-11-methyl-2,6-dioxo-3,5-dioxa-9-thia-11-azonia-4-boranuidatricyclo[5.3.1.04,11]undecan-4-yl]butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688196
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
CID 158232994
CID 158232994
N-[(2S)-1-[[(1R)-3-methyl-1-(3-oxo-2,8-dioxa-5-aza-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688206
4-ethyl-2-[(4R,7S)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid
CID 146780510
N-[(2S)-1-[[(1R)-3-methyl-1-(3-oxo-2,8-dioxa-5-azonia-1-boranuidabicyclo[3.3.0]octan-1-yl)butyl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 156688205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)[B-]12OC(=O)CC[N+]1(C)CC(=O)O2.
What is the InChIKey of 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?
The InChIKey is VHOXXLPSXAAHHS-ZIFUEOPESA-N. The full InChI is InChI=1S/C26H33BN4O6/c1-18(2)13-20(27-31(3,17-25(34)37-27)12-9-24(33)36-27)15-23(32)21(14-19-7-5-4-6-8-19)30-26(35)22-16-28-10-11-29-22/h4-8,10-11,16,18,20-21H,9,12-15,17H2,1-3H3,(H,30,35)/t20-,21+,27?,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 508.38 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157213955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).