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

C32H43N3O5 — CID 87048992

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

(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048992) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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: (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048992
• Molecular Formula: C32H43N3O5
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.32
• IUPAC Name: (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CC3CCCO3)C(=O)[C@@H]24)cc1
• InChI: InChI=1S/C32H43N3O5/c1-18(2)21-10-12-22(13-11-21)33-29(36)26-25-14-15-32(40-25)27(26)31(38)35(17-23-8-6-16-39-23)28(32)30(37)34-24-9-5-7-19(3)20(24)4/h10-15,18-20,23-28H,5-9,16-17H2,1-4H3,(H,33,36)(H,34,37)/t19?,20?,23?,24?,25-,26?,27-,28?,32?/m1/s1
• InChIKey: CYHJZHQELJRSDR-WHIQWEPJSA-N
• XLogP: 4.02
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	4.02
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 (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048992) is (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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)C2[C@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CC3CCCO3)C(=O)[C@@H]24)cc1.

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

The InChIKey is CYHJZHQELJRSDR-WHIQWEPJSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-18(2)21-10-12-22(13-11-21)33-29(36)26-25-14-15-32(40-25)27(26)31(38)35(17-23-8-6-16-39-23)28(32)30(37)34-24-9-5-7-19(3)20(24)4/h10-15,18-20,23-28H,5-9,16-17H2,1-4H3,(H,33,36)(H,34,37)/t19?,20?,23?,24?,25-,26?,27-,28?,32?/m1/s1.

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

(5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 549.71 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-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 87048992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).