(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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

C39H51N3O6 — CID 23840523

About (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23840523) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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: 23840523
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C39H51N3O6/c1-8-23-40(28-17-19-30(20-18-28)47-11-4)34(44)31-32-35(45)42(29(26-43)25-27-15-13-12-14-16-27)33(36(46)41(24-9-2)37(5,6)7)39(32)22-21-38(31,10-3)48-39/h8-9,12-20,29,31-33,43H,1-2,10-11,21-26H2,3-7H3/t29-,31+,32+,33?,38-,39?/m1/s1
• InChIKey: HTOLCADZYBTVQE-MSPJQHTPSA-N
• XLogP: 5.18
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23840523) is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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)Cc3ccccc3)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 HTOLCADZYBTVQE-MSPJQHTPSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-8-23-40(28-17-19-30(20-18-28)47-11-4)34(44)31-32-35(45)42(29(26-43)25-27-15-13-12-14-16-27)33(36(46)41(24-9-2)37(5,6)7)39(32)22-21-38(31,10-3)48-39/h8-9,12-20,29,31-33,43H,1-2,10-11,21-26H2,3-7H3/t29-,31+,32+,33?,38-,39?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 657.85 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23840523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).