N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide

C26H35BN2O4 — CID 157204397

About N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide

N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide (PubChem CID 157204397) has the molecular formula C26H35BN2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide
• PubChem CID: 157204397
• Molecular Formula: C26H35BN2O4
• Molecular Weight: 450.39 g/mol
• Exact Mass: 450.27
• IUPAC Name: N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide
• SMILES: CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc(CNC(C)C)c(CCC(C)C)c1)C2
• InChI: InChI=1S/C26H35BN2O4/c1-16(2)9-10-19-13-21(11-12-22(19)15-28-17(3)4)26(31)29-24-14-20-7-6-8-23(18(5)30)25(20)33-27(24)32/h6-8,11-13,16-17,24,28,32H,9-10,14-15H2,1-5H3,(H,29,31)/t24-/m0/s1
• InChIKey: XIJXQPLHBIPIMC-DEOSSOPVSA-N
• XLogP: 3.73
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.39
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide?

The IUPAC name of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide (CID 157204397) is N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide.

What is the SMILES notation for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide?

The canonical SMILES for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide is CC(=O)c1cccc2c1OB(O)[C@@H](NC(=O)c1ccc(CNC(C)C)c(CCC(C)C)c1)C2.

What is the InChIKey of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide?

The InChIKey is XIJXQPLHBIPIMC-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H35BN2O4/c1-16(2)9-10-19-13-21(11-12-22(19)15-28-17(3)4)26(31)29-24-14-20-7-6-8-23(18(5)30)25(20)33-27(24)32/h6-8,11-13,16-17,24,28,32H,9-10,14-15H2,1-5H3,(H,29,31)/t24-/m0/s1.

What are the key properties of N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide?

N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide has a molecular weight of 450.39 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-3-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]benzamide is sourced from PubChem (CID 157204397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).