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

C21H22BN3O5 — CID 166625968

IUPAC1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CCN1
InChIInChI=1S/C21H22BN3O5/c26-19-12-25(9-8-23-19)21(28)18(10-14-4-2-1-3-5-14)24-20(27)15-6-7-16-13-30-22(29)17(16)11-15/h1-7,11,18,29H,8-10,12-13H2,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyNCUUNVMGEXVFKH-GOSISDBHSA-N
MW407.24 g/mol
LogP-0.80
Rot. Bonds5

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

1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 166625968) has the molecular formula C21H22BN3O5 and a molecular weight of 407.24 g/mol. Its IUPAC name is 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID166625968
Molecular FormulaC21H22BN3O5
Molecular Weight407.24 g/mol
Exact Mass407.17
IUPAC Name1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CCN1
InChIInChI=1S/C21H22BN3O5/c26-19-12-25(9-8-23-19)21(28)18(10-14-4-2-1-3-5-14)24-20(27)15-6-7-16-13-30-22(29)17(16)11-15/h1-7,11,18,29H,8-10,12-13H2,(H,23,26)(H,24,27)/t18-/m1/s1
InChIKeyNCUUNVMGEXVFKH-GOSISDBHSA-N
XLogP-0.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
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-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide (CID 166625968) is 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is O=C1CN(C(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)B(O)OC3)CCN1.
What is the InChIKey of 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is NCUUNVMGEXVFKH-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22BN3O5/c26-19-12-25(9-8-23-19)21(28)18(10-14-4-2-1-3-5-14)24-20(27)15-6-7-16-13-30-22(29)17(16)11-15/h1-7,11,18,29H,8-10,12-13H2,(H,23,26)(H,24,27)/t18-/m1/s1.
What are the key properties of 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide?
1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 407.24 g/mol, XLogP of -0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-[(2R)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 166625968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).