N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C24H31BClN3O8 — CID 160810431

About N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 160810431) has the molecular formula C24H31BClN3O8 and a molecular weight of 535.79 g/mol. Its IUPAC name is N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
• PubChem CID: 160810431
• Molecular Formula: C24H31BClN3O8
• Molecular Weight: 535.79 g/mol
• Exact Mass: 535.19
• IUPAC Name: N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
• SMILES: CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)C(Cl)CCCO)C(=O)C1=O
• InChI: InChI=1S/C24H31BClN3O8/c1-3-28-9-10-29(23(34)22(28)33)24(35)27-20(18(26)8-5-11-30)19(32)13-16-12-15-6-4-7-17(14(2)31)21(15)37-25(16)36/h4,6-7,16,18,20,30,36H,3,5,8-13H2,1-2H3,(H,27,35)/t16-,18?,20?/m1/s1
• InChIKey: GTHOWXCRHXRJLY-PPDQVPDSSA-N
• XLogP: 0.78
• TPSA: 153.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.79
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The IUPAC name of N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 160810431) is N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

What is the SMILES notation for N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The canonical SMILES for N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C(C)=O)c3OB2O)C(Cl)CCCO)C(=O)C1=O.

What is the InChIKey of N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

The InChIKey is GTHOWXCRHXRJLY-PPDQVPDSSA-N. The full InChI is InChI=1S/C24H31BClN3O8/c1-3-28-9-10-29(23(34)22(28)33)24(35)27-20(18(26)8-5-11-30)19(32)13-16-12-15-6-4-7-17(14(2)31)21(15)37-25(16)36/h4,6-7,16,18,20,30,36H,3,5,8-13H2,1-2H3,(H,27,35)/t16-,18?,20?/m1/s1.

What are the key properties of N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?

N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 535.79 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-4-chloro-7-hydroxy-2-oxoheptan-3-yl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 160810431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).