(5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C28H31BrN2O6 — CID 23979953

About (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23979953) has the molecular formula C28H31BrN2O6 and a molecular weight of 571.47 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23979953
• Molecular Formula: C28H31BrN2O6
• Molecular Weight: 571.47 g/mol
• Exact Mass: 570.14
• IUPAC Name: (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3OC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C28H31BrN2O6/c1-4-11-30(18-10-9-16-7-5-6-8-17(16)12-18)26(34)24-28-13-19(29)23(37-28)21(27(35)36)22(28)25(33)31(24)20(14-32)15(2)3/h4-10,12,15,19-24,32H,1,11,13-14H2,2-3H3,(H,35,36)/t19?,20-,21-,22-,23-,24?,28?/m0/s1
• InChIKey: KAGBKHYHGCDQGM-HZYZAPQDSA-N
• XLogP: 3.21
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.47
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23979953) is (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3OC12CC3Br)c1ccc2ccccc2c1.

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

The InChIKey is KAGBKHYHGCDQGM-HZYZAPQDSA-N. The full InChI is InChI=1S/C28H31BrN2O6/c1-4-11-30(18-10-9-16-7-5-6-8-17(16)12-18)26(34)24-28-13-19(29)23(37-28)21(27(35)36)22(28)25(33)31(24)20(14-32)15(2)3/h4-10,12,15,19-24,32H,1,11,13-14H2,2-3H3,(H,35,36)/t19?,20-,21-,22-,23-,24?,28?/m0/s1.

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

(5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 571.47 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23979953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).