ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H40BrN3O6 — CID 23814529

About ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814529) has the molecular formula C28H40BrN3O6 and a molecular weight of 594.55 g/mol. Its IUPAC name is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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: ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23814529
• Molecular Formula: C28H40BrN3O6
• Molecular Weight: 594.55 g/mol
• Exact Mass: 593.21
• IUPAC Name: ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)CC(C)C)[C@@H]3C(=O)Nc1ccc(N(CC)CC)cc1
• InChI: InChI=1S/C28H40BrN3O6/c1-6-31(7-2)18-11-9-17(10-12-18)30-25(34)24-28-14-20(29)23(38-28)21(27(36)37-8-3)22(28)26(35)32(24)19(15-33)13-16(4)5/h9-12,16,19-24,33H,6-8,13-15H2,1-5H3,(H,30,34)/t19-,20?,21-,22+,23-,24-,28+/m1/s1
• InChIKey: ZXIDIDHUWOYJCQ-ODNVPWDKSA-N
• XLogP: 3.19
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.55
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814529) is ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2O[C@@]3(CC2Br)[C@@H]1C(=O)N([C@@H](CO)CC(C)C)[C@@H]3C(=O)Nc1ccc(N(CC)CC)cc1.

What is the InChIKey of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 ZXIDIDHUWOYJCQ-ODNVPWDKSA-N. The full InChI is InChI=1S/C28H40BrN3O6/c1-6-31(7-2)18-11-9-17(10-12-18)30-25(34)24-28-14-20(29)23(38-28)21(27(36)37-8-3)22(28)26(35)32(24)19(15-33)13-16(4)5/h9-12,16,19-24,33H,6-8,13-15H2,1-5H3,(H,30,34)/t19-,20?,21-,22+,23-,24-,28+/m1/s1.

What are the key properties of ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 594.55 g/mol, XLogP of 3.19, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1S,2S,5R,6R,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-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 23814529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).