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

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

4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide (PubChem CID 160962156) has the molecular formula C27H32BN3O6 and a molecular weight of 505.38 g/mol. Its IUPAC name is 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound Name	4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
PubChem CID	160962156
Molecular Formula	C27H32BN3O6
Molecular Weight	505.38 g/mol
Exact Mass	505.24
IUPAC Name	4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide
SMILES	CCN1CCN(C(=O)N[C@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(C)c2ccccc2)C(=O)C1=O
InChI	InChI=1S/C27H32BN3O6/c1-4-30-13-14-31(26(34)25(30)33)27(35)29-23(18(3)19-10-6-5-7-11-19)22(32)16-21-15-20-12-8-9-17(2)24(20)37-28(21)36/h5-12,18,21,23,36H,4,13-16H2,1-3H3,(H,29,35)/t18?,21-,23+/m1/s1
InChIKey	SXDKCDIVBVMGCV-FSNQEEDMSA-N
XLogP	2.31
TPSA	116.25 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.38
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide (CID 160962156) is 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)N[C@H](C(=O)C[C@H]2Cc3cccc(C)c3OB2O)C(C)c2ccccc2)C(=O)C1=O.

What is the InChIKey of 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is SXDKCDIVBVMGCV-FSNQEEDMSA-N. The full InChI is InChI=1S/C27H32BN3O6/c1-4-30-13-14-31(26(34)25(30)33)27(35)29-23(18(3)19-10-6-5-7-11-19)22(32)16-21-15-20-12-8-9-17(2)24(20)37-28(21)36/h5-12,18,21,23,36H,4,13-16H2,1-3H3,(H,29,35)/t18?,21-,23+/m1/s1.

What are the key properties of 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide?

4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 505.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-N-[(3S)-1-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-4-phenylpentan-3-yl]-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 160962156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).