2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

C25H26BBr3N2O7 — CID 145402791

About 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid

2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (PubChem CID 145402791) has the molecular formula C25H26BBr3N2O7 and a molecular weight of 717.01 g/mol. Its IUPAC name is 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• PubChem CID: 145402791
• Molecular Formula: C25H26BBr3N2O7
• Molecular Weight: 717.01 g/mol
• Exact Mass: 713.94
• IUPAC Name: 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Br)ccc(Br)c1Br)B1OC(=O)C(CC(=O)O)O1
• InChI: InChI=1S/C25H26BBr3N2O7/c1-13(2)10-19(26-37-18(12-20(32)33)25(36)38-26)31-23(34)17(11-14-6-4-3-5-7-14)30-24(35)21-15(27)8-9-16(28)22(21)29/h3-9,13,17-19H,10-12H2,1-2H3,(H,30,35)(H,31,34)(H,32,33)/t17-,18?,19-/m0/s1
• InChIKey: DMPCRVNKUAQRPK-JVUMBYKBSA-N
• XLogP: 4.29
• TPSA: 131.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.01
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The IUPAC name of 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid (CID 145402791) is 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid.

What is the SMILES notation for 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The canonical SMILES for 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Br)ccc(Br)c1Br)B1OC(=O)C(CC(=O)O)O1.

What is the InChIKey of 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

The InChIKey is DMPCRVNKUAQRPK-JVUMBYKBSA-N. The full InChI is InChI=1S/C25H26BBr3N2O7/c1-13(2)10-19(26-37-18(12-20(32)33)25(36)38-26)31-23(34)17(11-14-6-4-3-5-7-14)30-24(35)21-15(27)8-9-16(28)22(21)29/h3-9,13,17-19H,10-12H2,1-2H3,(H,30,35)(H,31,34)(H,32,33)/t17-,18?,19-/m0/s1.

What are the key properties of 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid?

2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid has a molecular weight of 717.01 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-[(2,3,6-tribromobenzoyl)amino]propanoyl]amino]butyl]-5-oxo-1,3,2-dioxaborolan-4-yl]acetic acid is sourced from PubChem (CID 145402791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).