(5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H32BrN3O5 — CID 23841934

About (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841934) has the molecular formula C32H32BrN3O5 and a molecular weight of 618.53 g/mol. Its IUPAC name is (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841934
• Molecular Formula: C32H32BrN3O5
• Molecular Weight: 618.53 g/mol
• Exact Mass: 617.15
• IUPAC Name: (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NCc1ccccc1)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C32H32BrN3O5/c33-24-17-32-26(25(27(24)41-32)29(38)35-22-14-8-3-9-15-22)31(40)36(23(19-37)16-20-10-4-1-5-11-20)28(32)30(39)34-18-21-12-6-2-7-13-21/h1-15,23-28,37H,16-19H2,(H,34,39)(H,35,38)/t23-,24?,25-,26+,27-,28?,32?/m1/s1
• InChIKey: RRZQQAYCYBHVED-XOHOASDPSA-N
• XLogP: 3.29
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.53
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841934) is (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NCc1ccccc1)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3OC12CC3Br.

What is the InChIKey of (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is RRZQQAYCYBHVED-XOHOASDPSA-N. The full InChI is InChI=1S/C32H32BrN3O5/c33-24-17-32-26(25(27(24)41-32)29(38)35-22-14-8-3-9-15-22)31(40)36(23(19-37)16-20-10-4-1-5-11-20)28(32)30(39)34-18-21-12-6-2-7-13-21/h1-15,23-28,37H,16-19H2,(H,34,39)(H,35,38)/t23-,24?,25-,26+,27-,28?,32?/m1/s1.

What are the key properties of (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 618.53 g/mol, XLogP of 3.29, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).