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

C22H36BrN3O5 — CID 23926095

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

(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926095) has the molecular formula C22H36BrN3O5 and a molecular weight of 502.45 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926095
• Molecular Formula: C22H36BrN3O5
• Molecular Weight: 502.45 g/mol
• Exact Mass: 501.18
• IUPAC Name: (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3OC12CC3Br
• InChI: InChI=1S/C22H36BrN3O5/c1-6-8-12(4)25-20(29)18-22-9-13(23)17(31-22)15(19(28)24-5)16(22)21(30)26(18)14(10-27)11(3)7-2/h11-18,27H,6-10H2,1-5H3,(H,24,28)(H,25,29)/t11-,12?,13?,14-,15+,16-,17+,18?,22?/m0/s1
• InChIKey: INZPPLBJRFJPSK-HUBCYRGPSA-N
• XLogP: 1.19
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.45
LogP ≤ 5	1.19
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,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926095) is (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCC(C)NC(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)NC)[C@@H]3OC12CC3Br.

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

The InChIKey is INZPPLBJRFJPSK-HUBCYRGPSA-N. The full InChI is InChI=1S/C22H36BrN3O5/c1-6-8-12(4)25-20(29)18-22-9-13(23)17(31-22)15(19(28)24-5)16(22)21(30)26(18)14(10-27)11(3)7-2/h11-18,27H,6-10H2,1-5H3,(H,24,28)(H,25,29)/t11-,12?,13?,14-,15+,16-,17+,18?,22?/m0/s1.

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

(5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 502.45 g/mol, XLogP of 1.19, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).