(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H41BrN4O5S — CID 23897922

About (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897922) has the molecular formula C32H41BrN4O5S and a molecular weight of 673.67 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897922
• Molecular Formula: C32H41BrN4O5S
• Molecular Weight: 673.67 g/mol
• Exact Mass: 672.20
• IUPAC Name: (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@H]2[C@@H]3SC4(CC3Br)C(C(=O)Nc3ccc(N(CC)CC)cc3)N([C@@H](CC)CO)C(=O)[C@H]24)cc1
• InChI: InChI=1S/C32H41BrN4O5S/c1-5-21(18-38)37-28(30(40)35-19-9-13-22(14-10-19)36(6-2)7-3)32-17-24(33)27(43-32)25(26(32)31(37)41)29(39)34-20-11-15-23(16-12-20)42-8-4/h9-16,21,24-28,38H,5-8,17-18H2,1-4H3,(H,34,39)(H,35,40)/t21-,24?,25+,26-,27+,28?,32?/m0/s1
• InChIKey: PQDWFZQKNVUBQK-TZBZNTRRSA-N
• XLogP: 4.74
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
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 (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897922) is (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@H]2[C@@H]3SC4(CC3Br)C(C(=O)Nc3ccc(N(CC)CC)cc3)N([C@@H](CC)CO)C(=O)[C@H]24)cc1.

What is the InChIKey of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PQDWFZQKNVUBQK-TZBZNTRRSA-N. The full InChI is InChI=1S/C32H41BrN4O5S/c1-5-21(18-38)37-28(30(40)35-19-9-13-22(14-10-19)36(6-2)7-3)32-17-24(33)27(43-32)25(26(32)31(37)41)29(39)34-20-11-15-23(16-12-20)42-8-4/h9-16,21,24-28,38H,5-8,17-18H2,1-4H3,(H,34,39)(H,35,40)/t21-,24?,25+,26-,27+,28?,32?/m0/s1.

What are the key properties of (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 673.67 g/mol, XLogP of 4.74, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-2-N-[4-(diethylamino)phenyl]-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).