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

C39H48BrN3O7 — CID 23871823

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23871823) has the molecular formula C39H48BrN3O7 and a molecular weight of 750.73 g/mol. Its IUPAC name is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23871823
• Molecular Formula: C39H48BrN3O7
• Molecular Weight: 750.73 g/mol
• Exact Mass: 749.27
• IUPAC Name: [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)N(CC=C)c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C39H48BrN3O7/c1-7-9-18-30(45)41-21-29(26-16-11-10-12-17-26)49-38(48)31-32-36(46)43(28(22-44)23(3)4)35(39(32)20-27(40)34(31)50-39)37(47)42(19-8-2)33-24(5)14-13-15-25(33)6/h7-8,10-17,23,27-29,31-32,34-35,44H,1-2,9,18-22H2,3-6H3,(H,41,45)/t27?,28-,29+,31+,32-,34+,35+,39-/m0/s1
• InChIKey: SNAJRQYPWAGRST-CXQCHBAQSA-N
• XLogP: 4.95
• TPSA: 125.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.73
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23871823) is [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@@H](OC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)C(C)C)[C@@H]3C(=O)N(CC=C)c1c(C)cccc1C)c1ccccc1.

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

The InChIKey is SNAJRQYPWAGRST-CXQCHBAQSA-N. The full InChI is InChI=1S/C39H48BrN3O7/c1-7-9-18-30(45)41-21-29(26-16-11-10-12-17-26)49-38(48)31-32-36(46)43(28(22-44)23(3)4)35(39(32)20-27(40)34(31)50-39)37(47)42(19-8-2)33-24(5)14-13-15-25(33)6/h7-8,10-17,23,27-29,31-32,34-35,44H,1-2,9,18-22H2,3-6H3,(H,41,45)/t27?,28-,29+,31+,32-,34+,35+,39-/m0/s1.

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

[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 750.73 g/mol, XLogP of 4.95, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-8-bromo-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23871823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).