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

C33H36BrN3O4S — CID 23897821

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

(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23897821) has the molecular formula C33H36BrN3O4S and a molecular weight of 650.64 g/mol. Its IUPAC name is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23897821
• Molecular Formula: C33H36BrN3O4S
• Molecular Weight: 650.64 g/mol
• Exact Mass: 649.16
• IUPAC Name: (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)CC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)Nc1ccc2ccccc2c1
• InChI: InChI=1S/C33H36BrN3O4S/c1-19(2)14-24(18-38)37-29(31(40)36-23-13-12-21-10-6-7-11-22(21)15-23)33-16-25(34)28(42-33)26(27(33)32(37)41)30(39)35-17-20-8-4-3-5-9-20/h3-13,15,19,24-29,38H,14,16-18H2,1-2H3,(H,35,39)(H,36,40)/t24?,25?,26-,27+,28-,29?,33?/m1/s1
• InChIKey: WZSULOSAKXRBHY-JCBRDTBNSA-N
• XLogP: 4.97
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	4.97
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23897821) is (5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)CC(CO)N1C(=O)[C@@H]2[C@@H](C(=O)NCc3ccccc3)[C@@H]3SC2(CC3Br)C1C(=O)Nc1ccc2ccccc2c1.

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

The InChIKey is WZSULOSAKXRBHY-JCBRDTBNSA-N. The full InChI is InChI=1S/C33H36BrN3O4S/c1-19(2)14-24(18-38)37-29(31(40)36-23-13-12-21-10-6-7-11-22(21)15-23)33-16-25(34)28(42-33)26(27(33)32(37)41)30(39)35-17-20-8-4-3-5-9-20/h3-13,15,19,24-29,38H,14,16-18H2,1-2H3,(H,35,39)(H,36,40)/t24?,25?,26-,27+,28-,29?,33?/m1/s1.

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

(5S,6S,7S)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 650.64 g/mol, XLogP of 4.97, 9 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-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-2-N-naphthalen-2-yl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23897821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).