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

C31H33ClN2O5S — CID 23979488

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

but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979488) has the molecular formula C31H33ClN2O5S and a molecular weight of 581.13 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23979488
• Molecular Formula: C31H33ClN2O5S
• Molecular Weight: 581.13 g/mol
• Exact Mass: 580.18
• IUPAC Name: but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3ccccc3)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@H]1S3
• InChI: InChI=1S/C31H33ClN2O5S/c1-3-5-18-39-30(38)25-24-15-16-31(40-24)26(25)28(36)34(23(19-35)20-9-7-6-8-10-20)27(31)29(37)33(17-4-2)22-13-11-21(32)12-14-22/h3-4,6-14,23-27,35H,1-2,5,15-19H2/t23-,24-,25+,26+,27?,31?/m1/s1
• InChIKey: OHQHEDZUYDJBLF-XNKHWRGYSA-N
• XLogP: 4.80
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.13
LogP ≤ 5	4.80
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979488) is but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-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 but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-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)c3ccccc3)C(C(=O)N(CC=C)c3ccc(Cl)cc3)C23CC[C@H]1S3.

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

The InChIKey is OHQHEDZUYDJBLF-XNKHWRGYSA-N. The full InChI is InChI=1S/C31H33ClN2O5S/c1-3-5-18-39-30(38)25-24-15-16-31(40-24)26(25)28(36)34(23(19-35)20-9-7-6-8-10-20)27(31)29(37)33(17-4-2)22-13-11-21(32)12-14-22/h3-4,6-14,23-27,35H,1-2,5,15-19H2/t23-,24-,25+,26+,27?,31?/m1/s1.

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

but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-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 581.13 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-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 23979488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).