2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

C27H35BBr3N3O4 — CID 145402670

About 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide

2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 145402670) has the molecular formula C27H35BBr3N3O4 and a molecular weight of 716.12 g/mol. Its IUPAC name is 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 145402670
• Molecular Formula: C27H35BBr3N3O4
• Molecular Weight: 716.12 g/mol
• Exact Mass: 713.03
• IUPAC Name: 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Br)ccc(Br)c1Br)B1OCCCNCCCO1
• InChI: InChI=1S/C27H35BBr3N3O4/c1-18(2)16-23(28-37-14-6-12-32-13-7-15-38-28)34-26(35)22(17-19-8-4-3-5-9-19)33-27(36)24-20(29)10-11-21(30)25(24)31/h3-5,8-11,18,22-23,32H,6-7,12-17H2,1-2H3,(H,33,36)(H,34,35)/t22-,23-/m0/s1
• InChIKey: CDLJJDOCCSQHAV-GOTSBHOMSA-N
• XLogP: 5.29
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.12
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 145402670) is 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1c(Br)ccc(Br)c1Br)B1OCCCNCCCO1.

What is the InChIKey of 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is CDLJJDOCCSQHAV-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35BBr3N3O4/c1-18(2)16-23(28-37-14-6-12-32-13-7-15-38-28)34-26(35)22(17-19-8-4-3-5-9-19)33-27(36)24-20(29)10-11-21(30)25(24)31/h3-5,8-11,18,22-23,32H,6-7,12-17H2,1-2H3,(H,33,36)(H,34,35)/t22-,23-/m0/s1.

What are the key properties of 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide?

2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 716.12 g/mol, XLogP of 5.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-tribromo-N-[(2S)-1-[[(1R)-1-(1,3,7,2-dioxazaborecan-2-yl)-3-methylbutyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 145402670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).