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

C40H49BrN4O8 — CID 23983232

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23983232) has the molecular formula C40H49BrN4O8 and a molecular weight of 793.76 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23983232
• Molecular Formula: C40H49BrN4O8
• Molecular Weight: 793.76 g/mol
• Exact Mass: 792.27
• IUPAC Name: [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1
• InChI: InChI=1S/C40H49BrN4O8/c1-3-5-16-32(47)42-25-31(28-14-10-7-11-15-28)52-39(50)33-34-37(48)45(30(26-46)27-12-8-6-9-13-27)36(40(34)24-29(41)35(33)53-40)38(49)44(17-4-2)19-18-43-20-22-51-23-21-43/h3-4,6-15,29-31,33-36,46H,1-2,5,16-26H2,(H,42,47)/t29?,30-,31+,33+,34-,35+,36+,40-/m1/s1
• InChIKey: YAJXKOONIFJZEL-OTUSFMKFSA-N
• XLogP: 3.18
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.76
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23983232) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2O[C@@]3(CC2Br)[C@H](C(=O)N(CC=C)CCN2CCOCC2)N([C@H](CO)c2ccccc2)C(=O)[C@@H]13)c1ccccc1.

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

The InChIKey is YAJXKOONIFJZEL-OTUSFMKFSA-N. The full InChI is InChI=1S/C40H49BrN4O8/c1-3-5-16-32(47)42-25-31(28-14-10-7-11-15-28)52-39(50)33-34-37(48)45(30(26-46)27-12-8-6-9-13-27)36(40(34)24-29(41)35(33)53-40)38(49)44(17-4-2)19-18-43-20-22-51-23-21-43/h3-4,6-15,29-31,33-36,46H,1-2,5,16-26H2,(H,42,47)/t29?,30-,31+,33+,34-,35+,36+,40-/m1/s1.

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

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 793.76 g/mol, XLogP of 3.18, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23983232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).