(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C38H41N3O5 — CID 87049399

About (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049399) has the molecular formula C38H41N3O5 and a molecular weight of 619.76 g/mol. Its IUPAC name is (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049399
• Molecular Formula: C38H41N3O5
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.30
• IUPAC Name: (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(CCc1ccccc1)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1
• InChI: InChI=1S/C38H41N3O5/c1-25(17-18-26-11-5-2-6-12-26)41-34(36(43)40-27-13-7-3-8-14-27)38-24-23-31(46-38)32(33(38)37(41)44)35(42)39-28-19-21-30(22-20-28)45-29-15-9-4-10-16-29/h2,4-6,9-12,15-16,19-25,27,31-34H,3,7-8,13-14,17-18H2,1H3,(H,39,42)(H,40,43)/t25?,31-,32?,33-,34?,38?/m1/s1
• InChIKey: TZRFBCNLLRFISO-AALQRLPDSA-N
• XLogP: 6.04
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	6.04
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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049399) is (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-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-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(CCc1ccccc1)N1C(=O)[C@H]2C(C(=O)Nc3ccc(Oc4ccccc4)cc3)[C@H]3C=CC2(O3)C1C(=O)NC1CCCCC1.

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

The InChIKey is TZRFBCNLLRFISO-AALQRLPDSA-N. The full InChI is InChI=1S/C38H41N3O5/c1-25(17-18-26-11-5-2-6-12-26)41-34(36(43)40-27-13-7-3-8-14-27)38-24-23-31(46-38)32(33(38)37(41)44)35(42)39-28-19-21-30(22-20-28)45-29-15-9-4-10-16-29/h2,4-6,9-12,15-16,19-25,27,31-34H,3,7-8,13-14,17-18H2,1H3,(H,39,42)(H,40,43)/t25?,31-,32?,33-,34?,38?/m1/s1.

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

(5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 619.76 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-2-N-cyclohexyl-4-oxo-6-N-(4-phenoxyphenyl)-3-(4-phenylbutan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).