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

C38H57N3O6 — CID 23926675

About (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23926675) has the molecular formula C38H57N3O6 and a molecular weight of 651.89 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23926675
• Molecular Formula: C38H57N3O6
• Molecular Weight: 651.89 g/mol
• Exact Mass: 651.42
• IUPAC Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-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](CC)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C38H57N3O6/c1-12-20-39(27-16-18-28(19-17-27)46-15-4)32(43)29-30-33(44)41(26(14-3)23-42)31(38(30)22-25(5)37(29,11)47-38)34(45)40(21-13-2)36(9,10)24-35(6,7)8/h12-13,16-19,25-26,29-31,42H,1-2,14-15,20-24H2,3-11H3/t25?,26-,29-,30-,31?,37+,38?/m0/s1
• InChIKey: PXWAWRFGSSVDMP-XNEPEWTLSA-N
• XLogP: 5.62
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.89
LogP ≤ 5	5.62
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)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23926675) is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-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](CC)CO)C(C(=O)N(CC=C)C(C)(C)CC(C)(C)C)C23CC(C)[C@@]1(C)O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is PXWAWRFGSSVDMP-XNEPEWTLSA-N. The full InChI is InChI=1S/C38H57N3O6/c1-12-20-39(27-16-18-28(19-17-27)46-15-4)32(43)29-30-33(44)41(26(14-3)23-42)31(38(30)22-25(5)37(29,11)47-38)34(45)40(21-13-2)36(9,10)24-35(6,7)8/h12-13,16-19,25-26,29-31,42H,1-2,14-15,20-24H2,3-11H3/t25?,26-,29-,30-,31?,37+,38?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 651.89 g/mol, XLogP of 5.62, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2S)-1-hydroxybutan-2-yl]-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23926675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).