but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C33H39BrN2O5S — CID 23752720

About but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23752720) has the molecular formula C33H39BrN2O5S and a molecular weight of 655.66 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23752720
• Molecular Formula: C33H39BrN2O5S
• Molecular Weight: 655.66 g/mol
• Exact Mass: 654.18
• IUPAC Name: but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C33H39BrN2O5S/c1-5-7-15-41-32(40)26-27-30(38)36(24(19-37)16-20(3)4)29(33(27)18-25(34)28(26)42-33)31(39)35(14-6-2)23-13-12-21-10-8-9-11-22(21)17-23/h5-6,8-13,17,20,24-29,37H,1-2,7,14-16,18-19H2,3-4H3/t24-,25?,26+,27+,28+,29?,33?/m1/s1
• InChIKey: VKEUCYIWUQFTTJ-GGPAQJDASA-N
• XLogP: 5.35
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.66
LogP ≤ 5	5.35
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 (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23752720) is but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC(Br)[C@@H]1S3.

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

The InChIKey is VKEUCYIWUQFTTJ-GGPAQJDASA-N. The full InChI is InChI=1S/C33H39BrN2O5S/c1-5-7-15-41-32(40)26-27-30(38)36(24(19-37)16-20(3)4)29(33(27)18-25(34)28(26)42-33)31(39)35(14-6-2)23-13-12-21-10-8-9-11-22(21)17-23/h5-6,8-13,17,20,24-29,37H,1-2,7,14-16,18-19H2,3-4H3/t24-,25?,26+,27+,28+,29?,33?/m1/s1.

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

but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 655.66 g/mol, XLogP of 5.35, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23752720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).