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

C32H51N3O7 — CID 23923230

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

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 23923230) has the molecular formula C32H51N3O7 and a molecular weight of 589.77 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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: pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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: 23923230
• Molecular Formula: C32H51N3O7
• Molecular Weight: 589.77 g/mol
• Exact Mass: 589.37
• IUPAC Name: pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C32H51N3O7/c1-6-10-11-19-41-30(39)26-25-28(37)35(24(22-36)23(5)8-3)27(32(25)13-12-31(26,9-4)42-32)29(38)34(14-7-2)16-15-33-17-20-40-21-18-33/h6-7,23-27,36H,1-2,8-22H2,3-5H3/t23-,24-,25-,26+,27?,31-,32?/m0/s1
• InChIKey: ACABJLOGOJUNBB-DXEYEVTHSA-N
• XLogP: 2.40
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.77
LogP ≤ 5	2.40
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 (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23923230) is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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=CCCCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)CCN3CCOCC3)C23CC[C@]1(CC)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 ACABJLOGOJUNBB-DXEYEVTHSA-N. The full InChI is InChI=1S/C32H51N3O7/c1-6-10-11-19-41-30(39)26-25-28(37)35(24(22-36)23(5)8-3)27(32(25)13-12-31(26,9-4)42-32)29(38)34(14-7-2)16-15-33-17-20-40-21-18-33/h6-7,23-27,36H,1-2,8-22H2,3-5H3/t23-,24-,25-,26+,27?,31-,32?/m0/s1.

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

pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 589.77 g/mol, XLogP of 2.40, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-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 23923230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).