pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C35H41ClN2O6 — CID 23781182

About pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23781182) has the molecular formula C35H41ClN2O6 and a molecular weight of 621.17 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23781182
• Molecular Formula: C35H41ClN2O6
• Molecular Weight: 621.17 g/mol
• Exact Mass: 620.27
• IUPAC Name: pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)Cc3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C35H41ClN2O6/c1-4-7-13-21-43-33(42)29-28-31(40)38(25(23-39)22-24-14-9-8-10-15-24)30(35(28)19-18-34(29,6-3)44-35)32(41)37(20-5-2)27-17-12-11-16-26(27)36/h4-5,8-12,14-17,25,28-30,39H,1-2,6-7,13,18-23H2,3H3/t25-,28+,29+,30?,34-,35?/m1/s1
• InChIKey: XKPAKVXDLUDLKC-QFWTVDCUSA-N
• XLogP: 5.13
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.17
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23781182) is pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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)Cc3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@@]1(CC)O3.

What is the InChIKey of pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is XKPAKVXDLUDLKC-QFWTVDCUSA-N. The full InChI is InChI=1S/C35H41ClN2O6/c1-4-7-13-21-43-33(42)29-28-31(40)38(25(23-39)22-24-14-9-8-10-15-24)30(35(28)19-18-34(29,6-3)44-35)32(41)37(20-5-2)27-17-12-11-16-26(27)36/h4-5,8-12,14-17,25,28-30,39H,1-2,6-7,13,18-23H2,3H3/t25-,28+,29+,30?,34-,35?/m1/s1.

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

pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 621.17 g/mol, XLogP of 5.13, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23781182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).