N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C24H26BN3O7S — CID 160687460

About N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 160687460) has the molecular formula C24H26BN3O7S and a molecular weight of 511.37 g/mol. Its IUPAC name is N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 160687460
• Molecular Formula: C24H26BN3O7S
• Molecular Weight: 511.37 g/mol
• Exact Mass: 511.16
• IUPAC Name: N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c2ccsc2)C(=O)C1=O
• InChI: InChI=1S/C24H26BN3O7S/c1-3-27-8-9-28(23(32)22(27)31)24(33)26-20(16-7-10-36-13-16)19(30)12-17-11-15-5-4-6-18(14(2)29)21(15)35-25(17)34/h4-7,10,13,17,20,34H,3,8-9,11-12H2,1-2H3,(H,26,33)/t17-,20?/m1/s1
• InChIKey: RIKVJODHKWMAOQ-DIAVIDTQSA-N
• XLogP: 1.84
• TPSA: 133.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.37
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 160687460) is N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

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

The canonical SMILES for N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)c2ccsc2)C(=O)C1=O.

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

The InChIKey is RIKVJODHKWMAOQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H26BN3O7S/c1-3-27-8-9-28(23(32)22(27)31)24(33)26-20(16-7-10-36-13-16)19(30)12-17-11-15-5-4-6-18(14(2)29)21(15)35-25(17)34/h4-7,10,13,17,20,34H,3,8-9,11-12H2,1-2H3,(H,26,33)/t17-,20?/m1/s1.

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

N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 511.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxo-1-thiophen-3-ylpropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 160687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).