(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H41BrN4O4S — CID 23953590

About (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23953590) has the molecular formula C32H41BrN4O4S and a molecular weight of 657.68 g/mol. Its IUPAC name is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23953590
• Molecular Formula: C32H41BrN4O4S
• Molecular Weight: 657.68 g/mol
• Exact Mass: 656.20
• IUPAC Name: (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4SC23CC4Br)cc1
• InChI: InChI=1S/C32H41BrN4O4S/c1-3-36(4-2)23-15-13-22(14-16-23)35-30(40)28-32-19-24(33)27(42-32)25(29(39)34-20-21-11-7-5-8-12-21)26(32)31(41)37(28)17-9-6-10-18-38/h5,7-8,11-16,24-28,38H,3-4,6,9-10,17-20H2,1-2H3,(H,34,39)(H,35,40)/t24?,25-,26-,27-,28?,32?/m0/s1
• InChIKey: HUBGEOMRORDBRD-VQWOVJBJSA-N
• XLogP: 4.41
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.68
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23953590) is (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCN(CC)c1ccc(NC(=O)C2N(CCCCCO)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@H]4SC23CC4Br)cc1.

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

The InChIKey is HUBGEOMRORDBRD-VQWOVJBJSA-N. The full InChI is InChI=1S/C32H41BrN4O4S/c1-3-36(4-2)23-15-13-22(14-16-23)35-30(40)28-32-19-24(33)27(42-32)25(29(39)34-20-21-11-7-5-8-12-21)26(32)31(41)37(28)17-9-6-10-18-38/h5,7-8,11-16,24-28,38H,3-4,6,9-10,17-20H2,1-2H3,(H,34,39)(H,35,40)/t24?,25-,26-,27-,28?,32?/m0/s1.

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

(5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 657.68 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-6-N-benzyl-8-bromo-2-N-[4-(diethylamino)phenyl]-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23953590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).