(5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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

C33H38BrN3O5 — CID 23926093

About (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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 23926093) has the molecular formula C33H38BrN3O5 and a molecular weight of 636.59 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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: 23926093
• Molecular Formula: C33H38BrN3O5
• Molecular Weight: 636.59 g/mol
• Exact Mass: 635.20
• IUPAC Name: (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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(C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@H](C)CO)C(=O)[C@H]13)c1ccccc1
• InChI: InChI=1S/C33H38BrN3O5/c1-6-15-35(23-11-9-8-10-12-23)30(39)26-27-31(40)37(22(5)19-38)29(33(27)18-24(34)28(26)42-33)32(41)36(16-7-2)25-17-20(3)13-14-21(25)4/h6-14,17,22,24,26-29,38H,1-2,15-16,18-19H2,3-5H3/t22-,24?,26-,27+,28-,29?,33?/m1/s1
• InChIKey: NOCABQMRZZMQOC-QATGCAGVSA-N
• XLogP: 4.17
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.59
LogP ≤ 5	4.17
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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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 23926093) is (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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(C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)c2cc(C)ccc2C)N([C@H](C)CO)C(=O)[C@H]13)c1ccccc1.

What is the InChIKey of (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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 NOCABQMRZZMQOC-QATGCAGVSA-N. The full InChI is InChI=1S/C33H38BrN3O5/c1-6-15-35(23-11-9-8-10-12-23)30(39)26-27-31(40)37(22(5)19-38)29(33(27)18-24(34)28(26)42-33)32(41)36(16-7-2)25-17-20(3)13-14-21(25)4/h6-14,17,22,24,26-29,38H,1-2,15-16,18-19H2,3-5H3/t22-,24?,26-,27+,28-,29?,33?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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 636.59 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxypropan-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 23926093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).