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

C37H47N3O6 — CID 23753541

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

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23753541) has the molecular formula C37H47N3O6 and a molecular weight of 629.80 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23753541
• Molecular Formula: C37H47N3O6
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.35
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)C(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C37H47N3O6/c1-6-13-25(5)38(22-7-2)36(44)33-37-21-20-30(46-37)31(32(37)35(43)40(33)29(24-41)26-14-11-10-12-15-26)34(42)39(23-8-3)27-16-18-28(19-17-27)45-9-4/h7-8,10-12,14-19,25,29-33,41H,2-3,6,9,13,20-24H2,1,4-5H3/t25?,29-,30+,31-,32+,33?,37?/m1/s1
• InChIKey: AFUKCIJVMWKCNM-DHBYYYRISA-N
• XLogP: 4.92
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	4.92
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)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23753541) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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)C(C)CCC)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1.

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

The InChIKey is AFUKCIJVMWKCNM-DHBYYYRISA-N. The full InChI is InChI=1S/C37H47N3O6/c1-6-13-25(5)38(22-7-2)36(44)33-37-21-20-30(46-37)31(32(37)35(43)40(33)29(24-41)26-14-11-10-12-15-26)34(42)39(23-8-3)27-16-18-28(19-17-27)45-9-4/h7-8,10-12,14-19,25,29-33,41H,2-3,6,9,13,20-24H2,1,4-5H3/t25?,29-,30+,31-,32+,33?,37?/m1/s1.

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

(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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 629.80 g/mol, XLogP of 4.92, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N-pentan-2-yl-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 23753541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).