but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H39BrN2O6 — CID 23782126

About but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23782126) has the molecular formula C34H39BrN2O6 and a molecular weight of 651.60 g/mol. Its IUPAC name is but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23782126
• Molecular Formula: C34H39BrN2O6
• Molecular Weight: 651.60 g/mol
• Exact Mass: 650.20
• IUPAC Name: but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C34H39BrN2O6/c1-5-7-16-42-33(41)27-28-31(39)37(24(20-38)18-23-11-9-8-10-12-23)30(34(28)19-25(35)29(27)43-34)32(40)36(15-6-2)26-17-21(3)13-14-22(26)4/h5-6,8-14,17,24-25,27-30,38H,1-2,7,15-16,18-20H2,3-4H3/t24-,25?,27-,28+,29-,30?,34?/m1/s1
• InChIKey: MIUXOMAXAACZOS-GCHLISBPSA-N
• XLogP: 4.29
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.60
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
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 but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23782126) is but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

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

The InChIKey is MIUXOMAXAACZOS-GCHLISBPSA-N. The full InChI is InChI=1S/C34H39BrN2O6/c1-5-7-16-42-33(41)27-28-31(39)37(24(20-38)18-23-11-9-8-10-12-23)30(34(28)19-25(35)29(27)43-34)32(40)36(15-6-2)26-17-21(3)13-14-22(26)4/h5-6,8-14,17,24-25,27-30,38H,1-2,7,15-16,18-20H2,3-4H3/t24-,25?,27-,28+,29-,30?,34?/m1/s1.

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

but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 651.60 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23782126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).