[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid

C20H27BN4O4 — CID 127027248

IUPAC[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cn1
InChIInChI=1S/C20H27BN4O4/c1-13(2)9-18(21(28)29)25-19(26)16(10-15-7-5-4-6-8-15)24-20(27)17-12-22-14(3)11-23-17/h4-8,11-13,16,18,28-29H,9-10H2,1-3H3,(H,24,27)(H,25,26)/t16-,18-/m0/s1
InChIKeyCQOIHWMNOOWNQE-WMZOPIPTSA-N
MW398.27 g/mol
LogP0.67
Rot. Bonds9

About [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid (PubChem CID 127027248) has the molecular formula C20H27BN4O4 and a molecular weight of 398.27 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid
PubChem CID127027248
Molecular FormulaC20H27BN4O4
Molecular Weight398.27 g/mol
Exact Mass398.21
IUPAC Name[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid
SMILESCc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cn1
InChIInChI=1S/C20H27BN4O4/c1-13(2)9-18(21(28)29)25-19(26)16(10-15-7-5-4-6-8-15)24-20(27)17-12-22-14(3)11-23-17/h4-8,11-13,16,18,28-29H,9-10H2,1-3H3,(H,24,27)(H,25,26)/t16-,18-/m0/s1
InChIKeyCQOIHWMNOOWNQE-WMZOPIPTSA-N
XLogP0.67
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid (CID 127027248) is [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid is Cc1cnc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(C)C)B(O)O)cn1.
What is the InChIKey of [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
The InChIKey is CQOIHWMNOOWNQE-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H27BN4O4/c1-13(2)9-18(21(28)29)25-19(26)16(10-15-7-5-4-6-8-15)24-20(27)17-12-22-14(3)11-23-17/h4-8,11-13,16,18,28-29H,9-10H2,1-3H3,(H,24,27)(H,25,26)/t16-,18-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid has a molecular weight of 398.27 g/mol, XLogP of 0.67, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[(2S)-2-[(5-methylpyrazine-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 127027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).