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

C34H40BrN3O5 — CID 23755316

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23755316) has the molecular formula C34H40BrN3O5 and a molecular weight of 650.61 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23755316
• Molecular Formula: C34H40BrN3O5
• Molecular Weight: 650.61 g/mol
• Exact Mass: 649.22
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(Br)[C@@H]1O3
• InChI: InChI=1S/C34H40BrN3O5/c1-5-15-36(21-24-11-8-7-9-12-24)31(40)27-28-32(41)38(17-10-18-39)30(34(28)20-25(35)29(27)43-34)33(42)37(16-6-2)26-19-22(3)13-14-23(26)4/h5-9,11-14,19,25,27-30,39H,1-2,10,15-18,20-21H2,3-4H3/t25?,27-,28-,29-,30?,34?/m0/s1
• InChIKey: LVZLETATMHVCEG-FZGCLGIPSA-N
• XLogP: 4.17
• 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	4.17
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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23755316) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC(Br)[C@@H]1O3.

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

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

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

(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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 4.17, 12 rotatable bonds, 1 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-(2,5-dimethylphenyl)-3-(3-hydroxypropyl)-4-oxo-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 23755316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).