(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C27H38BrN3O4S — CID 23897838

About (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897838) has the molecular formula C27H38BrN3O4S and a molecular weight of 580.59 g/mol. Its IUPAC name is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897838
• Molecular Formula: C27H38BrN3O4S
• Molecular Weight: 580.59 g/mol
• Exact Mass: 579.18
• IUPAC Name: (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCCCNC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@H]3SC12CC3Br
• InChI: InChI=1S/C27H38BrN3O4S/c1-3-5-9-13-30-25(34)23-27-15-19(28)22(36-27)20(24(33)29-12-4-2)21(27)26(35)31(23)18(16-32)14-17-10-7-6-8-11-17/h6-8,10-11,18-23,32H,3-5,9,12-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19?,20-,21+,22-,23?,27?/m1/s1
• InChIKey: HBZRKCKOXOVIBJ-BIJJEWGNSA-N
• XLogP: 2.89
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.59
LogP ≤ 5	2.89
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)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897838) is (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCCCNC(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)NCCC)[C@@H]3SC12CC3Br.

What is the InChIKey of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HBZRKCKOXOVIBJ-BIJJEWGNSA-N. The full InChI is InChI=1S/C27H38BrN3O4S/c1-3-5-9-13-30-25(34)23-27-15-19(28)22(36-27)20(24(33)29-12-4-2)21(27)26(35)31(23)18(16-32)14-17-10-7-6-8-11-17/h6-8,10-11,18-23,32H,3-5,9,12-16H2,1-2H3,(H,29,33)(H,30,34)/t18-,19?,20-,21+,22-,23?,27?/m1/s1.

What are the key properties of (5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 580.59 g/mol, XLogP of 2.89, 12 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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-pentyl-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).