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

C25H34BrN3O5 — CID 23842000

About (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23842000) has the molecular formula C25H34BrN3O5 and a molecular weight of 536.47 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23842000
• Molecular Formula: C25H34BrN3O5
• Molecular Weight: 536.47 g/mol
• Exact Mass: 535.17
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C25H34BrN3O5/c1-3-5-12-28-23(32)21-25-13-16(26)20(34-25)18(22(31)27-11-4-2)19(25)24(33)29(21)17(14-30)15-9-7-6-8-10-15/h6-10,16-21,30H,3-5,11-14H2,1-2H3,(H,27,31)(H,28,32)/t16?,17-,18-,19+,20-,21?,25?/m1/s1
• InChIKey: GDXYIBVYEQOMIB-XIPGJACMSA-N
• XLogP: 1.91
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.47
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23842000) is (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@H]3OC12CC3Br.

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

The InChIKey is GDXYIBVYEQOMIB-XIPGJACMSA-N. The full InChI is InChI=1S/C25H34BrN3O5/c1-3-5-12-28-23(32)21-25-13-16(26)20(34-25)18(22(31)27-11-4-2)19(25)24(33)29(21)17(14-30)15-9-7-6-8-10-15/h6-10,16-21,30H,3-5,11-14H2,1-2H3,(H,27,31)(H,28,32)/t16?,17-,18-,19+,20-,21?,25?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 536.47 g/mol, XLogP of 1.91, 10 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-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23842000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).