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

C24H35BrN2O6 — CID 23811197

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

(5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23811197) has the molecular formula C24H35BrN2O6 and a molecular weight of 527.46 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23811197
• Molecular Formula: C24H35BrN2O6
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.17
• IUPAC Name: (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3OC12CC3Br)C1CCCCC1
• InChI: InChI=1S/C24H35BrN2O6/c1-2-11-26(15-9-5-3-6-10-15)22(30)20-24-14-16(25)19(33-24)17(23(31)32)18(24)21(29)27(20)12-7-4-8-13-28/h2,15-20,28H,1,3-14H2,(H,31,32)/t16?,17-,18-,19-,20?,24?/m0/s1
• InChIKey: FKOVWTNONDPFBN-AHVPKAEVSA-N
• XLogP: 2.33
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	2.33
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 (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23811197) is (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-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-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)O)[C@H]3OC12CC3Br)C1CCCCC1.

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

The InChIKey is FKOVWTNONDPFBN-AHVPKAEVSA-N. The full InChI is InChI=1S/C24H35BrN2O6/c1-2-11-26(15-9-5-3-6-10-15)22(30)20-24-14-16(25)19(33-24)17(23(31)32)18(24)21(29)27(20)12-7-4-8-13-28/h2,15-20,28H,1,3-14H2,(H,31,32)/t16?,17-,18-,19-,20?,24?/m0/s1.

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

(5R,6S,7R)-8-bromo-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 527.46 g/mol, XLogP of 2.33, 10 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-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23811197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).