1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide

C22H24BN3O5 — CID 166630492

IUPAC1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CC1=O
InChIInChI=1S/C22H24BN3O5/c1-25-9-10-26(13-20(25)27)22(29)19(11-15-5-3-2-4-6-15)24-21(28)16-7-8-17-14-31-23(30)18(17)12-16/h2-8,12,19,30H,9-11,13-14H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyRGDBVYAUOJFSHE-LJQANCHMSA-N
MW421.26 g/mol
LogP-0.45
Rot. Bonds5

About 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide

1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166630492) has the molecular formula C22H24BN3O5 and a molecular weight of 421.26 g/mol. Its IUPAC name is 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166630492
Molecular FormulaC22H24BN3O5
Molecular Weight421.26 g/mol
Exact Mass421.18
IUPAC Name1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESCN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CC1=O
InChIInChI=1S/C22H24BN3O5/c1-25-9-10-26(13-20(25)27)22(29)19(11-15-5-3-2-4-6-15)24-21(28)16-7-8-17-14-31-23(30)18(17)12-16/h2-8,12,19,30H,9-11,13-14H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyRGDBVYAUOJFSHE-LJQANCHMSA-N
XLogP-0.45
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (CID 166630492) is 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is CN1CCN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CC1=O.
What is the InChIKey of 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is RGDBVYAUOJFSHE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24BN3O5/c1-25-9-10-26(13-20(25)27)22(29)19(11-15-5-3-2-4-6-15)24-21(28)16-7-8-17-14-31-23(30)18(17)12-16/h2-8,12,19,30H,9-11,13-14H2,1H3,(H,24,28)/t19-/m1/s1.
What are the key properties of 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 421.26 g/mol, XLogP of -0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[(2R)-1-(4-methyl-3-oxopiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166630492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).