(1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C25H31BrN2O7 — CID 23871495

About (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23871495) has the molecular formula C25H31BrN2O7 and a molecular weight of 551.43 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23871495
• Molecular Formula: C25H31BrN2O7
• Molecular Weight: 551.43 g/mol
• Exact Mass: 550.13
• IUPAC Name: (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)[C@@H]1N(CCCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br)c1ccc(OC)cc1
• InChI: InChI=1S/C25H31BrN2O7/c1-3-11-27(15-7-9-16(34-2)10-8-15)23(31)21-25-14-17(26)20(35-25)18(24(32)33)19(25)22(30)28(21)12-5-4-6-13-29/h3,7-10,17-21,29H,1,4-6,11-14H2,2H3,(H,32,33)/t17?,18-,19+,20-,21-,25+/m0/s1
• InChIKey: JYGDABMHVMPIHN-JDGHRSOPSA-N
• XLogP: 2.21
• TPSA: 116.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.43
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23871495) is (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-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-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)[C@@H]1N(CCCCCO)C(=O)[C@H]2[C@H](C(=O)O)[C@H]3O[C@@]12CC3Br)c1ccc(OC)cc1.

What is the InChIKey of (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is JYGDABMHVMPIHN-JDGHRSOPSA-N. The full InChI is InChI=1S/C25H31BrN2O7/c1-3-11-27(15-7-9-16(34-2)10-8-15)23(31)21-25-14-17(26)20(35-25)18(24(32)33)19(25)22(30)28(21)12-5-4-6-13-29/h3,7-10,17-21,29H,1,4-6,11-14H2,2H3,(H,32,33)/t17?,18-,19+,20-,21-,25+/m0/s1.

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

(1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 551.43 g/mol, XLogP of 2.21, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-8-bromo-3-(5-hydroxypentyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23871495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).