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

C31H40BrN3O6S — CID 23810915

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

prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810915) has the molecular formula C31H40BrN3O6S and a molecular weight of 662.65 g/mol. Its IUPAC name is prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810915
• Molecular Formula: C31H40BrN3O6S
• Molecular Weight: 662.65 g/mol
• Exact Mass: 661.18
• IUPAC Name: prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C31H40BrN3O6S/c1-3-10-34(12-11-33-13-16-40-17-14-33)29(38)27-31-19-23(32)26(42-31)24(30(39)41-15-4-2)25(31)28(37)35(27)22(20-36)18-21-8-6-5-7-9-21/h3-9,22-27,36H,1-2,10-20H2/t22-,23?,24-,25+,26-,27?,31?/m1/s1
• InChIKey: YWMDJTXIEWIBTG-MUGDFRHMSA-N
• XLogP: 2.13
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.65
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810915) is prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)N(CC=C)CCN2CCOCC2)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

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

The InChIKey is YWMDJTXIEWIBTG-MUGDFRHMSA-N. The full InChI is InChI=1S/C31H40BrN3O6S/c1-3-10-34(12-11-33-13-16-40-17-14-33)29(38)27-31-19-23(32)26(42-31)24(30(39)41-15-4-2)25(31)28(37)35(27)22(20-36)18-21-8-6-5-7-9-21/h3-9,22-27,36H,1-2,10-20H2/t22-,23?,24-,25+,26-,27?,31?/m1/s1.

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

prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 662.65 g/mol, XLogP of 2.13, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).