[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid

C19H31BN4O4 — CID 71697363

IUPAC[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid
SMILESC=CCN1CCN(c2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2)CC1
InChIInChI=1S/C19H31BN4O4/c1-4-6-22-8-10-23(11-9-22)16-5-7-24(19(26)13-16)14-18(25)21-17(20(27)28)12-15(2)3/h4-5,7,13,15,17,27-28H,1,6,8-12,14H2,2-3H3,(H,21,25)/t17-/m0/s1
InChIKeyBIKUDRDWRCFPID-KRWDZBQOSA-N
MW390.29 g/mol
LogP-0.30
Rot. Bonds9

About [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid (PubChem CID 71697363) has the molecular formula C19H31BN4O4 and a molecular weight of 390.29 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid
PubChem CID71697363
Molecular FormulaC19H31BN4O4
Molecular Weight390.29 g/mol
Exact Mass390.24
IUPAC Name[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid
SMILESC=CCN1CCN(c2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2)CC1
InChIInChI=1S/C19H31BN4O4/c1-4-6-22-8-10-23(11-9-22)16-5-7-24(19(26)13-16)14-18(25)21-17(20(27)28)12-15(2)3/h4-5,7,13,15,17,27-28H,1,6,8-12,14H2,2-3H3,(H,21,25)/t17-/m0/s1
InChIKeyBIKUDRDWRCFPID-KRWDZBQOSA-N
XLogP-0.30
TPSA98.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid (CID 71697363) is [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid is C=CCN1CCN(c2ccn(CC(=O)N[C@@H](CC(C)C)B(O)O)c(=O)c2)CC1.
What is the InChIKey of [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid?
The InChIKey is BIKUDRDWRCFPID-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H31BN4O4/c1-4-6-22-8-10-23(11-9-22)16-5-7-24(19(26)13-16)14-18(25)21-17(20(27)28)12-15(2)3/h4-5,7,13,15,17,27-28H,1,6,8-12,14H2,2-3H3,(H,21,25)/t17-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid has a molecular weight of 390.29 g/mol, XLogP of -0.30, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-[2-oxo-4-(4-prop-2-enylpiperazin-1-yl)-1-pyridinyl]acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).