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

C29H33BrN2O6 — CID 23814776

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

(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 23814776) has the molecular formula C29H33BrN2O6 and a molecular weight of 585.50 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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: (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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: 23814776
• Molecular Formula: C29H33BrN2O6
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.15
• IUPAC Name: (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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)[C@@H]1N(CCCCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H33BrN2O6/c1-2-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)14-7-3-4-8-15-33/h2,5-6,9-12,16,21-25,33H,1,3-4,7-8,13-15,17H2,(H,36,37)/t21?,22-,23+,24-,25-,29+/m0/s1
• InChIKey: XYYJUFUHMOMABR-BSZFBSMASA-N
• XLogP: 3.74
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23814776) is (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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)[C@@H]1N(CCCCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of (1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 XYYJUFUHMOMABR-BSZFBSMASA-N. The full InChI is InChI=1S/C29H33BrN2O6/c1-2-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37)23(29)26(34)32(25)14-7-3-4-8-15-33/h2,5-6,9-12,16,21-25,33H,1,3-4,7-8,13-15,17H2,(H,36,37)/t21?,22-,23+,24-,25-,29+/m0/s1.

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

(1R,2R,5S,6S,7R)-8-bromo-3-(6-hydroxyhexyl)-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 585.50 g/mol, XLogP of 3.74, 11 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)-8-bromo-3-(6-hydroxyhexyl)-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 23814776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).