(1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C33H39N3O6 — CID 129436597

About (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436597) has the molecular formula C33H39N3O6 and a molecular weight of 573.69 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436597
• Molecular Formula: C33H39N3O6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.28
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccc(OC)c2)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)cc1
• InChI: InChI=1S/C33H39N3O6/c1-4-41-23-14-12-22(13-15-23)34-30(37)27-26-16-17-33(42-26)28(27)32(39)36(19-21-9-7-10-24(18-21)40-3)29(33)31(38)35-25-11-6-5-8-20(25)2/h7,9-10,12-18,20,25-29H,4-6,8,11,19H2,1-3H3,(H,34,37)(H,35,38)/t20-,25-,26+,27-,28+,29+,33+/m1/s1
• InChIKey: QQFXAWXSYISJOX-KFVFBTNASA-N
• XLogP: 4.08
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
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 (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436597) is (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCOc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(Cc2cccc(OC)c2)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)cc1.

What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is QQFXAWXSYISJOX-KFVFBTNASA-N. The full InChI is InChI=1S/C33H39N3O6/c1-4-41-23-14-12-22(13-15-23)34-30(37)27-26-16-17-33(42-26)28(27)32(39)36(19-21-9-7-10-24(18-21)40-3)29(33)31(38)35-25-11-6-5-8-20(25)2/h7,9-10,12-18,20,25-29H,4-6,8,11,19H2,1-3H3,(H,34,37)(H,35,38)/t20-,25-,26+,27-,28+,29+,33+/m1/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

(1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 573.69 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(3-methoxyphenyl)methyl]-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).