(5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H40BrN3O5 — CID 23982184

About (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23982184) has the molecular formula C29H40BrN3O5 and a molecular weight of 590.56 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23982184
• Molecular Formula: C29H40BrN3O5
• Molecular Weight: 590.56 g/mol
• Exact Mass: 589.22
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: O=C(NC1CCCCC1)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C29H40BrN3O5/c30-21-17-29-23(22(24(21)38-29)26(35)31-18-19-11-5-3-6-12-19)28(37)33(15-9-1-2-10-16-34)25(29)27(36)32-20-13-7-4-8-14-20/h3,5-6,11-12,20-25,34H,1-2,4,7-10,13-18H2,(H,31,35)(H,32,36)/t21?,22-,23-,24-,25?,29?/m0/s1
• InChIKey: MIBGUKDJZJGWCV-MDLUKOLOSA-N
• XLogP: 3.05
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.56
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982184) is (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is O=C(NC1CCCCC1)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)NCc3ccccc3)[C@H]3OC12CC3Br.

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

The InChIKey is MIBGUKDJZJGWCV-MDLUKOLOSA-N. The full InChI is InChI=1S/C29H40BrN3O5/c30-21-17-29-23(22(24(21)38-29)26(35)31-18-19-11-5-3-6-12-19)28(37)33(15-9-1-2-10-16-34)25(29)27(36)32-20-13-7-4-8-14-20/h3,5-6,11-12,20-25,34H,1-2,4,7-10,13-18H2,(H,31,35)(H,32,36)/t21?,22-,23-,24-,25?,29?/m0/s1.

What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-2-N-cyclohexyl-3-(6-hydroxyhexyl)-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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 590.56 g/mol, XLogP of 3.05, 11 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-cyclohexyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23982184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).