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

C35H49BrN2O6 — CID 23839867

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

pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23839867) has the molecular formula C35H49BrN2O6 and a molecular weight of 673.69 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23839867
• Molecular Formula: C35H49BrN2O6
• Molecular Weight: 673.69 g/mol
• Exact Mass: 672.28
• IUPAC Name: pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C35H49BrN2O6/c1-8-10-14-18-43-32(42)26-27-30(40)38(24(21-39)19-23-15-12-11-13-16-23)29(35(27)20-25(36)28(26)44-35)31(41)37(17-9-2)34(6,7)22-33(3,4)5/h8-9,11-13,15-16,24-29,39H,1-2,10,14,17-22H2,3-7H3/t24-,25?,26+,27+,28+,29?,35?/m1/s1
• InChIKey: AOCDRBCIKQCRTB-IHBFHNIOSA-N
• XLogP: 5.08
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.69
LogP ≤ 5	5.08
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 pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23839867) is pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(Br)[C@@H]1O3.

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

The InChIKey is AOCDRBCIKQCRTB-IHBFHNIOSA-N. The full InChI is InChI=1S/C35H49BrN2O6/c1-8-10-14-18-43-32(42)26-27-30(40)38(24(21-39)19-23-15-12-11-13-16-23)29(35(27)20-25(36)28(26)44-35)31(41)37(17-9-2)34(6,7)22-33(3,4)5/h8-9,11-13,15-16,24-29,39H,1-2,10,14,17-22H2,3-7H3/t24-,25?,26+,27+,28+,29?,35?/m1/s1.

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

pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 673.69 g/mol, XLogP of 5.08, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23839867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).