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

C24H32BrN3O4S — CID 23841707

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

(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23841707) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23841707
• Molecular Formula: C24H32BrN3O4S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 537.13
• IUPAC Name: (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C24H32BrN3O4S/c1-3-8-14(2)26-22(31)20-24-13-16(25)19(33-24)17(18(24)23(32)28(20)11-7-12-29)21(30)27-15-9-5-4-6-10-15/h4-6,9-10,14,16-20,29H,3,7-8,11-13H2,1-2H3,(H,26,31)(H,27,30)/t14?,16?,17-,18+,19-,20?,24?/m1/s1
• InChIKey: OCEYYQIPWRYVCR-ORUARGMHSA-N
• XLogP: 2.78
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841707) is (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N(CCCO)C(=O)[C@@H]2[C@@H](C(=O)Nc3ccccc3)[C@@H]3SC12CC3Br.

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

The InChIKey is OCEYYQIPWRYVCR-ORUARGMHSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-3-8-14(2)26-22(31)20-24-13-16(25)19(33-24)17(18(24)23(32)28(20)11-7-12-29)21(30)27-15-9-5-4-6-10-15/h4-6,9-10,14,16-20,29H,3,7-8,11-13H2,1-2H3,(H,26,31)(H,27,30)/t14?,16?,17-,18+,19-,20?,24?/m1/s1.

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

(5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 538.51 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7S)-8-bromo-3-(3-hydroxypropyl)-4-oxo-2-N-pentan-2-yl-6-N-phenyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23841707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).