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

C27H35BrN2O6 — CID 23924013

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

(5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23924013) has the molecular formula C27H35BrN2O6 and a molecular weight of 563.49 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23924013
• Molecular Formula: C27H35BrN2O6
• Molecular Weight: 563.49 g/mol
• Exact Mass: 562.17
• IUPAC Name: (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br)c1c(C)cccc1C
• InChI: InChI=1S/C27H35BrN2O6/c1-4-12-29(21-16(2)10-9-11-17(21)3)25(33)23-27-15-18(28)22(36-27)19(26(34)35)20(27)24(32)30(23)13-7-5-6-8-14-31/h4,9-11,18-20,22-23,31H,1,5-8,12-15H2,2-3H3,(H,34,35)/t18?,19-,20+,22-,23?,27?/m1/s1
• InChIKey: LVXBGNMACGDNPM-ZVYYVGQWSA-N
• XLogP: 3.21
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.49
LogP ≤ 5	3.21
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,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23924013) is (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3OC12CC3Br)c1c(C)cccc1C.

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

The InChIKey is LVXBGNMACGDNPM-ZVYYVGQWSA-N. The full InChI is InChI=1S/C27H35BrN2O6/c1-4-12-29(21-16(2)10-9-11-17(21)3)25(33)23-27-15-18(28)22(36-27)19(26(34)35)20(27)24(32)30(23)13-7-5-6-8-14-31/h4,9-11,18-20,22-23,31H,1,5-8,12-15H2,2-3H3,(H,34,35)/t18?,19-,20+,22-,23?,27?/m1/s1.

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

(5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 563.49 g/mol, XLogP of 3.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23924013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).