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

C33H47N3O6 — CID 23980497

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

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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 23980497) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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: 23980497
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)C(C)C)C23CC[C@H]1O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C33H47N3O6/c1-8-18-34(21(5)6)32(40)29-33-17-16-26(42-33)27(28(33)31(39)36(29)25(20-37)22(7)10-3)30(38)35(19-9-2)23-12-14-24(15-13-23)41-11-4/h8-9,12-15,21-22,25-29,37H,1-2,10-11,16-20H2,3-7H3/t22-,25-,26+,27-,28-,29?,33?/m0/s1
• InChIKey: IVGOPTXEFODUDX-OLFZRELXSA-N
• XLogP: 3.81
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	3.81
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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980497) is (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)C(C)C)C23CC[C@H]1O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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 IVGOPTXEFODUDX-OLFZRELXSA-N. The full InChI is InChI=1S/C33H47N3O6/c1-8-18-34(21(5)6)32(40)29-33-17-16-26(42-33)27(28(33)31(39)36(29)25(20-37)22(7)10-3)30(38)35(19-9-2)23-12-14-24(15-13-23)41-11-4/h8-9,12-15,21-22,25-29,37H,1-2,10-11,16-20H2,3-7H3/t22-,25-,26+,27-,28-,29?,33?/m0/s1.

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

(5R,6R,7R)-6-N-(4-ethoxyphenyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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 581.75 g/mol, XLogP of 3.81, 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-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N-propan-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 23980497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).