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

C28H44N2O6 — CID 23810180

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

prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23810180) has the molecular formula C28H44N2O6 and a molecular weight of 504.67 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23810180
• Molecular Formula: C28H44N2O6
• Molecular Weight: 504.67 g/mol
• Exact Mass: 504.32
• IUPAC Name: prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3
• InChI: InChI=1S/C28H44N2O6/c1-9-14-29(26(6,7)8)24(33)22-28-13-12-27(11-3,36-28)21(25(34)35-15-10-2)20(28)23(32)30(22)19(17-31)16-18(4)5/h9-10,18-22,31H,1-2,11-17H2,3-8H3/t19-,20+,21+,22?,27-,28?/m1/s1
• InChIKey: XXTJAZDOMFKCGA-XQKSPQKESA-N
• XLogP: 3.09
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.67
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23810180) is prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCOC(=O)[C@@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3.

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

The InChIKey is XXTJAZDOMFKCGA-XQKSPQKESA-N. The full InChI is InChI=1S/C28H44N2O6/c1-9-14-29(26(6,7)8)24(33)22-28-13-12-27(11-3,36-28)21(25(34)35-15-10-2)20(28)23(32)30(22)19(17-31)16-18(4)5/h9-10,18-22,31H,1-2,11-17H2,3-8H3/t19-,20+,21+,22?,27-,28?/m1/s1.

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

prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 504.67 g/mol, XLogP of 3.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23810180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).