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

C32H43N3O4 — CID 129436611

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

(1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436611) has the molecular formula C32H43N3O4 and a molecular weight of 533.71 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436611
• Molecular Formula: C32H43N3O4
• Molecular Weight: 533.71 g/mol
• Exact Mass: 533.33
• IUPAC Name: (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)cc1
• InChI: InChI=1S/C32H43N3O4/c1-19(2)21-13-15-22(16-14-21)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-10-5-4-6-11-23)28(32)30(37)34-24-12-8-7-9-20(24)3/h13-20,23-28H,4-12H2,1-3H3,(H,33,36)(H,34,37)/t20-,24-,25-,26+,27-,28-,32-/m0/s1
• InChIKey: QRQDEMRFMDPABK-OKFURQJPSA-N
• XLogP: 4.93
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436611) is (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-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)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(C2CCCCC2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)cc1.

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

The InChIKey is QRQDEMRFMDPABK-OKFURQJPSA-N. The full InChI is InChI=1S/C32H43N3O4/c1-19(2)21-13-15-22(16-14-21)33-29(36)26-25-17-18-32(39-25)27(26)31(38)35(23-10-5-4-6-11-23)28(32)30(37)34-24-12-8-7-9-20(24)3/h13-20,23-28H,4-12H2,1-3H3,(H,33,36)(H,34,37)/t20-,24-,25-,26+,27-,28-,32-/m0/s1.

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

(1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 533.71 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7S)-3-cyclohexyl-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).