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

C34H41N3O4 — CID 87048916

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87048916) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87048916
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cc(C)cc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCc3ccccc3)C(=O)[C@H]24)c1
• InChI: InChI=1S/C34H41N3O4/c1-20-17-21(2)19-25(18-20)35-31(38)28-27-13-15-34(41-27)29(28)33(40)37(16-14-24-10-6-5-7-11-24)30(34)32(39)36-26-12-8-9-22(3)23(26)4/h5-7,10-11,13,15,17-19,22-23,26-30H,8-9,12,14,16H2,1-4H3,(H,35,38)(H,36,39)/t22?,23?,26?,27-,28?,29-,30?,34?/m0/s1
• InChIKey: TTXUUHZIRWYIDH-MGTLCFISSA-N
• XLogP: 4.58
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	4.58
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 (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87048916) is (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cc(C)cc(NC(=O)C2[C@@H]3C=CC4(O3)C(C(=O)NC3CCCC(C)C3C)N(CCc3ccccc3)C(=O)[C@H]24)c1.

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

The InChIKey is TTXUUHZIRWYIDH-MGTLCFISSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-20-17-21(2)19-25(18-20)35-31(38)28-27-13-15-34(41-27)29(28)33(40)37(16-14-24-10-6-5-7-11-24)30(34)32(39)36-26-12-8-9-22(3)23(26)4/h5-7,10-11,13,15,17-19,22-23,26-30H,8-9,12,14,16H2,1-4H3,(H,35,38)(H,36,39)/t22?,23?,26?,27-,28?,29-,30?,34?/m0/s1.

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

(5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 555.72 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-(2,3-dimethylcyclohexyl)-6-N-(3,5-dimethylphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87048916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).