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

C33H39N3O5 — CID 129437501

About (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437501) has the molecular formula C33H39N3O5 and a molecular weight of 557.69 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129437501
• Molecular Formula: C33H39N3O5
• Molecular Weight: 557.69 g/mol
• Exact Mass: 557.29
• IUPAC Name: (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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(Cc2ccc(C)cc2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)cc1
• InChI: InChI=1S/C33H39N3O5/c1-4-40-24-15-13-23(14-16-24)34-30(37)27-26-17-18-33(41-26)28(27)32(39)36(19-22-11-9-20(2)10-12-22)29(33)31(38)35-25-8-6-5-7-21(25)3/h9-18,21,25-29H,4-8,19H2,1-3H3,(H,34,37)(H,35,38)/t21-,25-,26-,27+,28-,29-,33-/m0/s1
• InChIKey: ZXBVSWGEHKHTAU-RTRQOLIVSA-N
• XLogP: 4.38
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.69
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437501) is (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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(Cc2ccc(C)cc2)[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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The InChIKey is ZXBVSWGEHKHTAU-RTRQOLIVSA-N. The full InChI is InChI=1S/C33H39N3O5/c1-4-40-24-15-13-23(14-16-24)34-30(37)27-26-17-18-33(41-26)28(27)32(39)36(19-22-11-9-20(2)10-12-22)29(33)31(38)35-25-8-6-5-7-21(25)3/h9-18,21,25-29H,4-8,19H2,1-3H3,(H,34,37)(H,35,38)/t21-,25-,26-,27+,28-,29-,33-/m0/s1.

What are the key properties of (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-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)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 557.69 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-6-N-(4-ethoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).