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

C34H41N3O5 — CID 129436331

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

(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436331) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436331
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)cc(C)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1
• InChI: InChI=1S/C34H41N3O5/c1-19-14-20(2)16-24(15-19)35-31(38)28-27-12-13-34(42-27)29(28)33(40)37(18-23-9-7-10-25(17-23)41-5)30(34)32(39)36-26-11-6-8-21(3)22(26)4/h7,9-10,12-17,21-22,26-30H,6,8,11,18H2,1-5H3,(H,35,38)(H,36,39)/t21-,22+,26-,27-,28-,29-,30+,34+/m1/s1
• InChIKey: NYEPARIZOOXZLF-SHSVEOAISA-N
• XLogP: 4.54
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	4.54
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 (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436331) is (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4cc(C)cc(C)c4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)c1.

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

The InChIKey is NYEPARIZOOXZLF-SHSVEOAISA-N. The full InChI is InChI=1S/C34H41N3O5/c1-19-14-20(2)16-24(15-19)35-31(38)28-27-12-13-34(42-27)29(28)33(40)37(18-23-9-7-10-25(17-23)41-5)30(34)32(39)36-26-11-6-8-21(3)22(26)4/h7,9-10,12-17,21-22,26-30H,6,8,11,18H2,1-5H3,(H,35,38)(H,36,39)/t21-,22+,26-,27-,28-,29-,30+,34+/m1/s1.

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

(1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.72 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-6-N-(3,5-dimethylphenyl)-3-[(3-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).