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

C33H39N3O4 — CID 129436599

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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436599) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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: (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436599
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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([C@H](C)c2ccccc2)[C@@H]4C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C33H39N3O4/c1-20(2)22-14-16-25(17-15-22)34-30(37)27-26-18-19-33(40-26)28(27)32(39)36(21(3)23-10-6-4-7-11-23)29(33)31(38)35-24-12-8-5-9-13-24/h4,6-7,10-11,14-21,24,26-29H,5,8-9,12-13H2,1-3H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-,29-,33-/m1/s1
• InChIKey: QQKGZPUMLNPEKC-JKNGKTNASA-N
• XLogP: 5.11
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	5.11
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 (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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 (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436599) is (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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 (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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 (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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([C@H](C)c2ccccc2)[C@@H]4C(=O)NC2CCCCC2)cc1.

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

The InChIKey is QQKGZPUMLNPEKC-JKNGKTNASA-N. The full InChI is InChI=1S/C33H39N3O4/c1-20(2)22-14-16-25(17-15-22)34-30(37)27-26-18-19-33(40-26)28(27)32(39)36(21(3)23-10-6-4-7-11-23)29(33)31(38)35-24-12-8-5-9-13-24/h4,6-7,10-11,14-21,24,26-29H,5,8-9,12-13H2,1-3H3,(H,34,37)(H,35,38)/t21-,26-,27+,28-,29-,33-/m1/s1.

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

(1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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 541.69 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-2-N-cyclohexyl-4-oxo-3-[(1R)-1-phenylethyl]-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 129436599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).