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

C32H34BrN3O4S — CID 23897703

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

(5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897703) has the molecular formula C32H34BrN3O4S and a molecular weight of 636.61 g/mol. Its IUPAC name is (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897703
• Molecular Formula: C32H34BrN3O4S
• Molecular Weight: 636.61 g/mol
• Exact Mass: 635.15
• IUPAC Name: (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC(Br)[C@@H]1S3
• InChI: InChI=1S/C32H34BrN3O4S/c1-2-14-34-29(38)25-26-31(40)36(23(18-37)15-19-8-4-3-5-9-19)28(32(26)17-24(33)27(25)41-32)30(39)35-22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,23-28,37H,2,14-15,17-18H2,1H3,(H,34,38)(H,35,39)/t23-,24?,25+,26+,27+,28?,32?/m1/s1
• InChIKey: CRNYUTCAXCDOMY-RJLUAKILSA-N
• XLogP: 4.37
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.61
LogP ≤ 5	4.37
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,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897703) is (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)Nc3ccc4ccccc4c3)C23CC(Br)[C@@H]1S3.

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

The InChIKey is CRNYUTCAXCDOMY-RJLUAKILSA-N. The full InChI is InChI=1S/C32H34BrN3O4S/c1-2-14-34-29(38)25-26-31(40)36(23(18-37)15-19-8-4-3-5-9-19)28(32(26)17-24(33)27(25)41-32)30(39)35-22-13-12-20-10-6-7-11-21(20)16-22/h3-13,16,23-28,37H,2,14-15,17-18H2,1H3,(H,34,38)(H,35,39)/t23-,24?,25+,26+,27+,28?,32?/m1/s1.

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

(5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 636.61 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7R)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-N-naphthalen-2-yl-4-oxo-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).