[(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate

C40H49BrN4O8 — CID 23815200

About [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate

[(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate (PubChem CID 23815200) has the molecular formula C40H49BrN4O8 and a molecular weight of 793.76 g/mol. Its IUPAC name is [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

Molecular Properties

• Compound Name: [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• PubChem CID: 23815200
• Molecular Formula: C40H49BrN4O8
• Molecular Weight: 793.76 g/mol
• Exact Mass: 792.27
• IUPAC Name: [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate
• SMILES: C=CCCC(=O)OC[C@@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](CO)c1ccccc1)[C@@H]3C(=O)N(CC=C)CCN1CCOCC1)c1ccccc1
• InChI: InChI=1S/C40H49BrN4O8/c1-3-5-16-32(47)52-26-30(27-12-8-6-9-13-27)42-37(48)33-34-38(49)45(31(25-46)28-14-10-7-11-15-28)36(40(34)24-29(41)35(33)53-40)39(50)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,42,48)/t29?,30-,31-,33-,34+,35-,36-,40+/m1/s1
• InChIKey: XNLTYIJVCIBIJC-QOFBGWPISA-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 [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The IUPAC name of [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate (CID 23815200) is [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate.

What is the SMILES notation for [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The canonical SMILES for [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate is C=CCCC(=O)OC[C@@H](NC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@H](CO)c1ccccc1)[C@@H]3C(=O)N(CC=C)CCN1CCOCC1)c1ccccc1.

What is the InChIKey of [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

The InChIKey is XNLTYIJVCIBIJC-QOFBGWPISA-N. The full InChI is InChI=1S/C40H49BrN4O8/c1-3-5-16-32(47)52-26-30(27-12-8-6-9-13-27)42-37(48)33-34-38(49)45(31(25-46)28-14-10-7-11-15-28)36(40(34)24-29(41)35(33)53-40)39(50)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,42,48)/t29?,30-,31-,33-,34+,35-,36-,40+/m1/s1.

What are the key properties of [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate?

[(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate 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 [(2S)-2-[[(1S,2S,5R,6R,7S)-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-carbonyl]amino]-2-phenylethyl] pent-4-enoate is sourced from PubChem (CID 23815200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).