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

C28H36N2O5S — CID 23951280

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

prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23951280) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23951280
• Molecular Formula: C28H36N2O5S
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.23
• IUPAC Name: prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C28H36N2O5S/c1-6-15-29(27(3,4)5)25(33)23-28-14-13-20(36-28)21(26(34)35-16-7-2)22(28)24(32)30(23)19(17-31)18-11-9-8-10-12-18/h6-12,19-23,31H,1-2,13-17H2,3-5H3/t19-,20+,21-,22+,23?,28?/m1/s1
• InChIKey: XKZBQUXPDSGUFO-GWAKCENTSA-N
• XLogP: 3.35
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23951280) is prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

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

The InChIKey is XKZBQUXPDSGUFO-GWAKCENTSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-6-15-29(27(3,4)5)25(33)23-28-14-13-20(36-28)21(26(34)35-16-7-2)22(28)24(32)30(23)19(17-31)18-11-9-8-10-12-18/h6-12,19-23,31H,1-2,13-17H2,3-5H3/t19-,20+,21-,22+,23?,28?/m1/s1.

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

prop-2-enyl (5S,6R,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 512.67 g/mol, XLogP of 3.35, 9 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,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23951280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).