(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C30H41N3O5 — CID 129435322

About (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435322) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-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-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435322
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1
• InChI: InChI=1S/C30H41N3O5/c1-17(2)14-16-33-26(28(35)32-22-8-6-7-18(3)19(22)4)30-15-13-23(38-30)24(25(30)29(33)36)27(34)31-20-9-11-21(37-5)12-10-20/h9-13,15,17-19,22-26H,6-8,14,16H2,1-5H3,(H,31,34)(H,32,35)/t18-,19-,22+,23+,24-,25+,26+,30+/m0/s1
• InChIKey: DOCRZULWKVIJPL-WPTLQFOWSA-N
• XLogP: 3.77
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.77
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 (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-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-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435322) is (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-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-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-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-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)cc1.

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

The InChIKey is DOCRZULWKVIJPL-WPTLQFOWSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-17(2)14-16-33-26(28(35)32-22-8-6-7-18(3)19(22)4)30-15-13-23(38-30)24(25(30)29(33)36)27(34)31-20-9-11-21(37-5)12-10-20/h9-13,15,17-19,22-26H,6-8,14,16H2,1-5H3,(H,31,34)(H,32,35)/t18-,19-,22+,23+,24-,25+,26+,30+/m0/s1.

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

(1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 523.67 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,6R,7R)-2-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-6-N-(4-methoxyphenyl)-3-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).