[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

C27H34BN3O6 — CID 145400418

About [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate

[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (PubChem CID 145400418) has the molecular formula C27H34BN3O6 and a molecular weight of 507.40 g/mol. Its IUPAC name is [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

Molecular Properties

• Compound Name: [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• PubChem CID: 145400418
• Molecular Formula: C27H34BN3O6
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.25
• IUPAC Name: [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate
• SMILES: Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(C(=O)N3CCN(C)CC3)cc2)C(C)C)ccc2c1B(O)OC2
• InChI: InChI=1S/C27H34BN3O6/c1-17(2)24(29-25(32)22-10-9-21-16-37-28(35)23(21)18(22)3)27(34)36-15-19-5-7-20(8-6-19)26(33)31-13-11-30(4)12-14-31/h5-10,17,24,35H,11-16H2,1-4H3,(H,29,32)/t24-/m0/s1
• InChIKey: DCQSWRXGANBYHG-DEOSSOPVSA-N
• XLogP: 1.10
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The IUPAC name of [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate (CID 145400418) is [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate.

What is the SMILES notation for [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The canonical SMILES for [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is Cc1c(C(=O)N[C@H](C(=O)OCc2ccc(C(=O)N3CCN(C)CC3)cc2)C(C)C)ccc2c1B(O)OC2.

What is the InChIKey of [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

The InChIKey is DCQSWRXGANBYHG-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34BN3O6/c1-17(2)24(29-25(32)22-10-9-21-16-37-28(35)23(21)18(22)3)27(34)36-15-19-5-7-20(8-6-19)26(33)31-13-11-30(4)12-14-31/h5-10,17,24,35H,11-16H2,1-4H3,(H,29,32)/t24-/m0/s1.

What are the key properties of [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate?

[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate has a molecular weight of 507.40 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-methylpiperazine-1-carbonyl)phenyl]methyl (2S)-2-[(1-hydroxy-7-methyl-3H-2,1-benzoxaborole-6-carbonyl)amino]-3-methylbutanoate is sourced from PubChem (CID 145400418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).