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

C32H43N3O6S — CID 23839416

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

but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 23839416) has the molecular formula C32H43N3O6S and a molecular weight of 597.78 g/mol. Its IUPAC name is but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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: but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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: 23839416
• Molecular Formula: C32H43N3O6S
• Molecular Weight: 597.78 g/mol
• Exact Mass: 597.29
• IUPAC Name: but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(C)S3
• InChI: InChI=1S/C32H43N3O6S/c1-4-6-19-41-30(39)26-25-28(37)35(24(22-36)23-10-8-7-9-11-23)27(32(25)13-12-31(26,3)42-32)29(38)34(14-5-2)16-15-33-17-20-40-21-18-33/h4-5,7-11,24-27,36H,1-2,6,12-22H2,3H3/t24-,25+,26+,27?,31-,32?/m1/s1
• InChIKey: VZPCFOCETNGOKQ-YEKJLLCESA-N
• XLogP: 2.67
• 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	597.78
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23839416) is but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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=CCCOC(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@@]1(C)S3.

What is the InChIKey of but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 VZPCFOCETNGOKQ-YEKJLLCESA-N. The full InChI is InChI=1S/C32H43N3O6S/c1-4-6-19-41-30(39)26-25-28(37)35(24(22-36)23-10-8-7-9-11-23)27(32(25)13-12-31(26,3)42-32)29(38)34(14-5-2)16-15-33-17-20-40-21-18-33/h4-5,7-11,24-27,36H,1-2,6,12-22H2,3H3/t24-,25+,26+,27?,31-,32?/m1/s1.

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

but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 597.78 g/mol, XLogP of 2.67, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for but-3-enyl (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-7-methyl-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 23839416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).