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

C35H48BrN3O6 — CID 23982158

About (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23982158) has the molecular formula C35H48BrN3O6 and a molecular weight of 686.69 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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: 23982158
• Molecular Formula: C35H48BrN3O6
• Molecular Weight: 686.69 g/mol
• Exact Mass: 685.27
• IUPAC Name: (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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(C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C35H48BrN3O6/c1-6-18-37(24-14-16-25(17-15-24)44-8-3)32(41)28-29-33(42)39(27(21-40)22(4)5)31(35(29)20-26(36)30(28)45-35)34(43)38(19-7-2)23-12-10-9-11-13-23/h6-7,14-17,22-23,26-31,40H,1-2,8-13,18-21H2,3-5H3/t26?,27-,28-,29-,30-,31?,35?/m0/s1
• InChIKey: LQNSWSQCFHPVTG-YTWSOXPVSA-N
• XLogP: 4.72
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	686.69
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23982158) is (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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(C(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)C(C)C)C(C(=O)N(CC=C)C3CCCCC3)C23CC(Br)[C@@H]1O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 LQNSWSQCFHPVTG-YTWSOXPVSA-N. The full InChI is InChI=1S/C35H48BrN3O6/c1-6-18-37(24-14-16-25(17-15-24)44-8-3)32(41)28-29-33(42)39(27(21-40)22(4)5)31(35(29)20-26(36)30(28)45-35)34(43)38(19-7-2)23-12-10-9-11-13-23/h6-7,14-17,22-23,26-31,40H,1-2,8-13,18-21H2,3-5H3/t26?,27-,28-,29-,30-,31?,35?/m0/s1.

What are the key properties of (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 686.69 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-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 23982158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).