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

C35H44N2O6 — CID 23810409

About pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810409) has the molecular formula C35H44N2O6 and a molecular weight of 588.75 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810409
• Molecular Formula: C35H44N2O6
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.32
• IUPAC Name: pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C35H44N2O6/c1-6-9-12-20-42-33(41)29-28-31(39)37(27(22-38)23(4)5)30(35(28)18-17-34(29,8-3)43-35)32(40)36(19-7-2)26-16-15-24-13-10-11-14-25(24)21-26/h6-7,10-11,13-16,21,23,27-30,38H,1-2,8-9,12,17-20,22H2,3-5H3/t27-,28-,29+,30?,34-,35?/m0/s1
• InChIKey: KQXQWXSPUXDDMM-LUMWTYMYSA-N
• XLogP: 5.04
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	5.04
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,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810409) is pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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(C)C)C(C(=O)N(CC=C)c3ccc4ccccc4c3)C23CC[C@]1(CC)O3.

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

The InChIKey is KQXQWXSPUXDDMM-LUMWTYMYSA-N. The full InChI is InChI=1S/C35H44N2O6/c1-6-9-12-20-42-33(41)29-28-31(39)37(27(22-38)23(4)5)30(35(28)18-17-34(29,8-3)43-35)32(40)36(19-7-2)26-16-15-24-13-10-11-14-25(24)21-26/h6-7,10-11,13-16,21,23,27-30,38H,1-2,8-9,12,17-20,22H2,3-5H3/t27-,28-,29+,30?,34-,35?/m0/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(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)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 588.75 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-7-ethyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).