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

C34H40BrN3O5 — CID 23898126

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

(5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898126) has the molecular formula C34H40BrN3O5 and a molecular weight of 650.61 g/mol. Its IUPAC name is (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898126
• Molecular Formula: C34H40BrN3O5
• Molecular Weight: 650.61 g/mol
• Exact Mass: 649.22
• IUPAC Name: (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C34H40BrN3O5/c1-5-17-36(20-23-13-9-7-10-14-23)33(42)30-34-19-25(35)29(43-34)27(28(34)32(41)38(30)26(21-39)22(3)4)31(40)37(18-6-2)24-15-11-8-12-16-24/h5-16,22,25-30,39H,1-2,17-21H2,3-4H3/t25?,26-,27+,28-,29+,30?,34?/m0/s1
• InChIKey: KMBLAUOUBKEINB-BJUICIHPSA-N
• XLogP: 4.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.61
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898126) is (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(Cc1ccccc1)C(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3OC12CC3Br.

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

The InChIKey is KMBLAUOUBKEINB-BJUICIHPSA-N. The full InChI is InChI=1S/C34H40BrN3O5/c1-5-17-36(20-23-13-9-7-10-14-23)33(42)30-34-19-25(35)29(43-34)27(28(34)32(41)38(30)26(21-39)22(3)4)31(40)37(18-6-2)24-15-11-8-12-16-24/h5-16,22,25-30,39H,1-2,17-21H2,3-4H3/t25?,26-,27+,28-,29+,30?,34?/m0/s1.

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

(5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 650.61 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-2-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23898126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).