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

C28H35BrN2O6 — CID 23951849

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

pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951849) has the molecular formula C28H35BrN2O6 and a molecular weight of 575.50 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951849
• Molecular Formula: C28H35BrN2O6
• Molecular Weight: 575.50 g/mol
• Exact Mass: 574.17
• IUPAC Name: pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-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](C)CO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C28H35BrN2O6/c1-4-6-10-14-36-27(35)21-22-25(33)31(18(3)17-32)24(28(22)15-20(29)23(21)37-28)26(34)30(13-5-2)16-19-11-8-7-9-12-19/h4-5,7-9,11-12,18,20-24,32H,1-2,6,10,13-17H2,3H3/t18-,20?,21+,22+,23+,24?,28?/m1/s1
• InChIKey: YWMLKOGANZIZGH-QQUUVWJLSA-N
• XLogP: 2.84
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	2.84
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)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951849) is pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-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](C)CO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC(Br)[C@@H]1O3.

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

The InChIKey is YWMLKOGANZIZGH-QQUUVWJLSA-N. The full InChI is InChI=1S/C28H35BrN2O6/c1-4-6-10-14-36-27(35)21-22-25(33)31(18(3)17-32)24(28(22)15-20(29)23(21)37-28)26(34)30(13-5-2)16-19-11-8-7-9-12-19/h4-5,7-9,11-12,18,20-24,32H,1-2,6,10,13-17H2,3H3/t18-,20?,21+,22+,23+,24?,28?/m1/s1.

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

pent-4-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 575.50 g/mol, XLogP of 2.84, 12 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)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).