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

C27H38BrN3O5 — CID 23953971

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

(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953971) has the molecular formula C27H38BrN3O5 and a molecular weight of 564.52 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953971
• Molecular Formula: C27H38BrN3O5
• Molecular Weight: 564.52 g/mol
• Exact Mass: 563.20
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13
• InChI: InChI=1S/C27H38BrN3O5/c1-6-9-29-24(33)20-21-26(35)31(17(13-32)10-14(2)3)23(27(21)12-18(28)22(20)36-27)25(34)30-19-11-15(4)7-8-16(19)5/h7-8,11,14,17-18,20-23,32H,6,9-10,12-13H2,1-5H3,(H,29,33)(H,30,34)/t17-,18?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: OVBYDBBMKVMVDD-QMEBWVQHSA-N
• XLogP: 2.92
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	2.92
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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953971) is (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N([C@@H](CO)CC(C)C)C(=O)[C@H]13.

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

The InChIKey is OVBYDBBMKVMVDD-QMEBWVQHSA-N. The full InChI is InChI=1S/C27H38BrN3O5/c1-6-9-29-24(33)20-21-26(35)31(17(13-32)10-14(2)3)23(27(21)12-18(28)22(20)36-27)25(34)30-19-11-15(4)7-8-16(19)5/h7-8,11,14,17-18,20-23,32H,6,9-10,12-13H2,1-5H3,(H,29,33)(H,30,34)/t17-,18?,20-,21+,22-,23?,27?/m1/s1.

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

(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 564.52 g/mol, XLogP of 2.92, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).