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

C25H34BrN3O4S — CID 23925884

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

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23925884) has the molecular formula C25H34BrN3O4S and a molecular weight of 552.54 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23925884
• Molecular Formula: C25H34BrN3O4S
• Molecular Weight: 552.54 g/mol
• Exact Mass: 551.15
• IUPAC Name: (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C25H34BrN3O4S/c1-2-3-11-27-23(32)21-25-14-17(26)20(34-25)18(19(25)24(33)29(21)12-7-8-13-30)22(31)28-15-16-9-5-4-6-10-16/h4-6,9-10,17-21,30H,2-3,7-8,11-15H2,1H3,(H,27,32)(H,28,31)/t17?,18-,19+,20-,21?,25?/m1/s1
• InChIKey: RMVXEDUFSHQZIE-WTZUUXSFSA-N
• XLogP: 2.46
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.54
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23925884) is (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCNC(=O)C1N(CCCCO)C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is RMVXEDUFSHQZIE-WTZUUXSFSA-N. The full InChI is InChI=1S/C25H34BrN3O4S/c1-2-3-11-27-23(32)21-25-14-17(26)20(34-25)18(19(25)24(33)29(21)12-7-8-13-30)22(31)28-15-16-9-5-4-6-10-16/h4-6,9-10,17-21,30H,2-3,7-8,11-15H2,1H3,(H,27,32)(H,28,31)/t17?,18-,19+,20-,21?,25?/m1/s1.

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

(5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 552.54 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-6-N-benzyl-8-bromo-2-N-butyl-3-(4-hydroxybutyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23925884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).