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

C26H39BrN2O5S — CID 23810798

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

prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810798) has the molecular formula C26H39BrN2O5S and a molecular weight of 571.58 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810798
• Molecular Formula: C26H39BrN2O5S
• Molecular Weight: 571.58 g/mol
• Exact Mass: 570.18
• IUPAC Name: prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)CCCC)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C26H39BrN2O5S/c1-6-9-11-28(10-7-2)24(32)22-26-14-18(27)21(35-26)19(25(33)34-12-8-3)20(26)23(31)29(22)17(15-30)13-16(4)5/h7-8,16-22,30H,2-3,6,9-15H2,1,4-5H3/t17-,18?,19+,20+,21+,22?,26?/m1/s1
• InChIKey: BOTFNOUMRHXWOY-LQNXFMFJSA-N
• XLogP: 3.40
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810798) is prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

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

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

The InChIKey is BOTFNOUMRHXWOY-LQNXFMFJSA-N. The full InChI is InChI=1S/C26H39BrN2O5S/c1-6-9-11-28(10-7-2)24(32)22-26-14-18(27)21(35-26)19(25(33)34-12-8-3)20(26)23(31)29(22)17(15-30)13-16(4)5/h7-8,16-22,30H,2-3,6,9-15H2,1,4-5H3/t17-,18?,19+,20+,21+,22?,26?/m1/s1.

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

prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 571.58 g/mol, XLogP of 3.40, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6R,7R)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).