pent-4-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

C33H45N3O6S — CID 23951417

About pent-4-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

pent-4-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 23951417) has the molecular formula C33H45N3O6S and a molecular weight of 611.80 g/mol. Its IUPAC name is pent-4-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: pent-4-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: 23951417
• Molecular Formula: C33H45N3O6S
• Molecular Weight: 611.80 g/mol
• Exact Mass: 611.30
• IUPAC Name: pent-4-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=CCCCOC(=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/C33H45N3O6S/c1-4-6-10-20-42-31(40)27-26-29(38)36(25(23-37)24-11-8-7-9-12-24)28(33(26)14-13-32(27,3)43-33)30(39)35(15-5-2)17-16-34-18-21-41-22-19-34/h4-5,7-9,11-12,25-28,37H,1-2,6,10,13-23H2,3H3/t25-,26+,27+,28?,32-,33?/m1/s1
• InChIKey: ZKMLSYBIOKMGGM-WEZZZIFMSA-N
• XLogP: 3.06
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.80
LogP ≤ 5	3.06
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 pent-4-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 pent-4-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 23951417) is pent-4-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 pent-4-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 pent-4-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=CCCCOC(=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 pent-4-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 ZKMLSYBIOKMGGM-WEZZZIFMSA-N. The full InChI is InChI=1S/C33H45N3O6S/c1-4-6-10-20-42-31(40)27-26-29(38)36(25(23-37)24-11-8-7-9-12-24)28(33(26)14-13-32(27,3)43-33)30(39)35(15-5-2)17-16-34-18-21-41-22-19-34/h4-5,7-9,11-12,25-28,37H,1-2,6,10,13-23H2,3H3/t25-,26+,27+,28?,32-,33?/m1/s1.

What are the key properties of pent-4-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?

pent-4-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 611.80 g/mol, XLogP of 3.06, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-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 23951417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).