ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C27H38BrN3O5S — CID 23838704

About ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838704) has the molecular formula C27H38BrN3O5S and a molecular weight of 596.59 g/mol. Its IUPAC name is ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838704
• Molecular Formula: C27H38BrN3O5S
• Molecular Weight: 596.59 g/mol
• Exact Mass: 595.17
• IUPAC Name: ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2ccc(N(CC)CC)cc2)N(CCCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C27H38BrN3O5S/c1-4-30(5-2)18-12-10-17(11-13-18)29-24(33)23-27-16-19(28)22(37-27)20(26(35)36-6-3)21(27)25(34)31(23)14-8-7-9-15-32/h10-13,19-23,32H,4-9,14-16H2,1-3H3,(H,29,33)/t19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: NGQLTRCLKYEGJC-HSUZDRLVSA-N
• XLogP: 3.66
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	3.66
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838704) is ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2SC3(CC2Br)C(C(=O)Nc2ccc(N(CC)CC)cc2)N(CCCCCO)C(=O)[C@H]13.

What is the InChIKey of ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is NGQLTRCLKYEGJC-HSUZDRLVSA-N. The full InChI is InChI=1S/C27H38BrN3O5S/c1-4-30(5-2)18-12-10-17(11-13-18)29-24(33)23-27-16-19(28)22(37-27)20(26(35)36-6-3)21(27)25(34)31(23)14-8-7-9-15-32/h10-13,19-23,32H,4-9,14-16H2,1-3H3,(H,29,33)/t19?,20-,21+,22-,23?,27?/m1/s1.

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

ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 596.59 g/mol, XLogP of 3.66, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,6S,7S)-8-bromo-2-[[4-(diethylamino)phenyl]carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).