4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide

C19H26BN3O6S — CID 161361717

IUPAC4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide
SMILESCCN1CCN(S(=O)N[C@@H](C)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
InChIInChI=1S/C19H26BN3O6S/c1-4-22-8-9-23(19(26)18(22)25)30(28)21-13(3)16(24)11-15-10-14-7-5-6-12(2)17(14)29-20(15)27/h5-7,13,15,21,27H,4,8-11H2,1-3H3/t13-,15+,30?/m0/s1
InChIKeyFNUBHUOIOUMLDC-JSAANWGUSA-N
MW435.31 g/mol
LogP-0.01
Rot. Bonds7

About 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide

4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide (PubChem CID 161361717) has the molecular formula C19H26BN3O6S and a molecular weight of 435.31 g/mol. Its IUPAC name is 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide.

Molecular Properties

Compound Name4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide
PubChem CID161361717
Molecular FormulaC19H26BN3O6S
Molecular Weight435.31 g/mol
Exact Mass435.16
IUPAC Name4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide
SMILESCCN1CCN(S(=O)N[C@@H](C)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O
InChIInChI=1S/C19H26BN3O6S/c1-4-22-8-9-23(19(26)18(22)25)30(28)21-13(3)16(24)11-15-10-14-7-5-6-12(2)17(14)29-20(15)27/h5-7,13,15,21,27H,4,8-11H2,1-3H3/t13-,15+,30?/m0/s1
InChIKeyFNUBHUOIOUMLDC-JSAANWGUSA-N
XLogP-0.01
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide with MolForge

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Related Compounds

4-ethyl-N-[1-(2-fluoro-6-oxo-1H-pyridin-3-yl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-2,3-dioxopiperazine-1-carboxamide
CID 157233141
4-(2-fluoroethyl)-N-[(3R,4R)-4-hydroxy-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
CID 160008750
4-ethyl-N-[(2R)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxo-1-(trifluoromethylsulfonylamino)butan-2-yl]-2,3-dioxopiperazine-1-carboxamide
CID 162258891
2-[4-(2-aminoethylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214884
2-[4-(3-aminopropylamino)cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214887
N-[4-[2-[[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]amino]-2-oxoethyl]cyclohexyl]butanamide
CID 90214888
2-[4-[(2-aminoethylamino)methyl]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214889
2-[4-[[(2S)-2-aminopropyl]amino]cyclohexyl]-N-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214890
2-[4-[2-[(2-amino-2-oxoethyl)amino]ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214893
N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(propylamino)cyclohexyl]acetamide
CID 90214895
N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-[4-(2-morpholin-4-ylethylamino)cyclohexyl]acetamide
CID 90214897
2-[4-[2-(dimethylamino)ethylamino]cyclohexyl]-N-[(3R)-2-hydroxy-8-prop-1-en-2-yl-3,4-dihydro-1,2-benzoxaborinin-3-yl]acetamide
CID 90214898

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide?
The IUPAC name of 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide (CID 161361717) is 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide.
What is the SMILES notation for 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide?
The canonical SMILES for 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide is CCN1CCN(S(=O)N[C@@H](C)C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(=O)C1=O.
What is the InChIKey of 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide?
The InChIKey is FNUBHUOIOUMLDC-JSAANWGUSA-N. The full InChI is InChI=1S/C19H26BN3O6S/c1-4-22-8-9-23(19(26)18(22)25)30(28)21-13(3)16(24)11-15-10-14-7-5-6-12(2)17(14)29-20(15)27/h5-7,13,15,21,27H,4,8-11H2,1-3H3/t13-,15+,30?/m0/s1.
What are the key properties of 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide?
4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide has a molecular weight of 435.31 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(2S)-4-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-oxobutan-2-yl]-2,3-dioxopiperazine-1-sulfinamide is sourced from PubChem (CID 161361717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).