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

C29H31BrN2O6 — CID 23843349

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

(1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23843349) has the molecular formula C29H31BrN2O6 and a molecular weight of 583.48 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23843349
• Molecular Formula: C29H31BrN2O6
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.14
• IUPAC Name: (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(Cc1ccccc1)C(=O)[C@@H]1N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br
• InChI: InChI=1S/C29H31BrN2O6/c1-2-13-31(16-19-11-7-4-8-12-19)27(35)25-29-15-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)20(17-33)14-18-9-5-3-6-10-18/h2-12,20-25,33H,1,13-17H2,(H,36,37)/t20-,21?,22+,23-,24+,25+,29-/m1/s1
• InChIKey: KDSZSAVWLMKDBK-DBIIUIQFSA-N
• XLogP: 2.64
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	2.64
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 (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23843349) is (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

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

The canonical SMILES for (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(Cc1ccccc1)C(=O)[C@@H]1N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br.

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

The InChIKey is KDSZSAVWLMKDBK-DBIIUIQFSA-N. The full InChI is InChI=1S/C29H31BrN2O6/c1-2-13-31(16-19-11-7-4-8-12-19)27(35)25-29-15-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)20(17-33)14-18-9-5-3-6-10-18/h2-12,20-25,33H,1,13-17H2,(H,36,37)/t20-,21?,22+,23-,24+,25+,29-/m1/s1.

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

(1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 583.48 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23843349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).