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

C38H47N3O6 — CID 23980375

About (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23980375) has the molecular formula C38H47N3O6 and a molecular weight of 641.81 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: 23980375
• Molecular Formula: C38H47N3O6
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.35
• IUPAC Name: (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2CCC3(O2)C(C(=O)N(CC=C)C2CCCCC2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C38H47N3O6/c1-4-23-39(28-17-19-29(20-18-28)46-6-3)35(43)32-31-21-22-38(47-31)33(32)36(44)41(30(25-42)26-13-9-7-10-14-26)34(38)37(45)40(24-5-2)27-15-11-8-12-16-27/h4-5,7,9-10,13-14,17-20,27,30-34,42H,1-2,6,8,11-12,15-16,21-25H2,3H3/t30-,31+,32-,33+,34?,38?/m1/s1
• InChIKey: QVYARFYAFYOFLN-FFDGGDJTSA-N
• XLogP: 5.06
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	5.06
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,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980375) is (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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]2CCC3(O2)C(C(=O)N(CC=C)C2CCCCC2)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 QVYARFYAFYOFLN-FFDGGDJTSA-N. The full InChI is InChI=1S/C38H47N3O6/c1-4-23-39(28-17-19-29(20-18-28)46-6-3)35(43)32-31-21-22-38(47-31)33(32)36(44)41(30(25-42)26-13-9-7-10-14-26)34(38)37(45)40(24-5-2)27-15-11-8-12-16-27/h4-5,7,9-10,13-14,17-20,27,30-34,42H,1-2,6,8,11-12,15-16,21-25H2,3H3/t30-,31+,32-,33+,34?,38?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 641.81 g/mol, XLogP of 5.06, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-cyclohexyl-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 23980375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).