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

C32H34BrN3O5 — CID 23784217

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

(5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784217) has the molecular formula C32H34BrN3O5 and a molecular weight of 620.54 g/mol. Its IUPAC name is (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784217
• Molecular Formula: C32H34BrN3O5
• Molecular Weight: 620.54 g/mol
• Exact Mass: 619.17
• IUPAC Name: (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC2(CC3Br)C1C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C32H34BrN3O5/c1-18(2)24(17-37)36-28(30(39)35-22-13-12-20-10-6-7-11-21(20)14-22)32-15-23(33)27(41-32)25(26(32)31(36)40)29(38)34-16-19-8-4-3-5-9-19/h3-14,18,23-28,37H,15-17H2,1-2H3,(H,34,38)(H,35,39)/t23?,24-,25+,26-,27+,28?,32?/m0/s1
• InChIKey: PISUATQUNOHIHJ-DTVJMHCLSA-N
• XLogP: 3.86
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.54
LogP ≤ 5	3.86
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784217) is (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3OC2(CC3Br)C1C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is PISUATQUNOHIHJ-DTVJMHCLSA-N. The full InChI is InChI=1S/C32H34BrN3O5/c1-18(2)24(17-37)36-28(30(39)35-22-13-12-20-10-6-7-11-21(20)14-22)32-15-23(33)27(41-32)25(26(32)31(36)40)29(38)34-16-19-8-4-3-5-9-19/h3-14,18,23-28,37H,15-17H2,1-2H3,(H,34,38)(H,35,39)/t23?,24-,25+,26-,27+,28?,32?/m0/s1.

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

(5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 620.54 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23784217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).