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

C28H31BrClN3O5 — CID 23870401

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23870401) has the molecular formula C28H31BrClN3O5 and a molecular weight of 604.93 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23870401
• Molecular Formula: C28H31BrClN3O5
• Molecular Weight: 604.93 g/mol
• Exact Mass: 603.11
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC2(CC3Br)C1C(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C28H31BrClN3O5/c1-15(2)20(14-34)33-24(26(36)32-19-11-7-6-10-18(19)30)28-12-17(29)23(38-28)21(22(28)27(33)37)25(35)31-13-16-8-4-3-5-9-16/h3-11,15,17,20-24,34H,12-14H2,1-2H3,(H,31,35)(H,32,36)/t17?,20-,21-,22-,23-,24?,28?/m0/s1
• InChIKey: TXSADNWRNBVFHO-BIEXNMEISA-N
• XLogP: 3.36
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.93
LogP ≤ 5	3.36
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 (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23870401) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC(C)[C@H](CO)N1C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC2(CC3Br)C1C(=O)Nc1ccccc1Cl.

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

The InChIKey is TXSADNWRNBVFHO-BIEXNMEISA-N. The full InChI is InChI=1S/C28H31BrClN3O5/c1-15(2)20(14-34)33-24(26(36)32-19-11-7-6-10-18(19)30)28-12-17(29)23(38-28)21(22(28)27(33)37)25(35)31-13-16-8-4-3-5-9-16/h3-11,15,17,20-24,34H,12-14H2,1-2H3,(H,31,35)(H,32,36)/t17?,20-,21-,22-,23-,24?,28?/m0/s1.

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 604.93 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2-chlorophenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23870401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).