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

C35H43N3O4 — CID 129436026

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

(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129436026) has the molecular formula C35H43N3O4 and a molecular weight of 569.75 g/mol. Its IUPAC name is (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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: (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129436026
• Molecular Formula: C35H43N3O4
• Molecular Weight: 569.75 g/mol
• Exact Mass: 569.33
• IUPAC Name: (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1
• InChI: InChI=1S/C35H43N3O4/c1-20(2)25-13-15-26(16-14-25)36-32(39)29-28-17-18-35(42-28)30(29)34(41)38(19-24-11-9-21(3)10-12-24)31(35)33(40)37-27-8-6-7-22(4)23(27)5/h9-18,20,22-23,27-31H,6-8,19H2,1-5H3,(H,36,39)(H,37,40)/t22-,23+,27+,28+,29+,30+,31-,35-/m0/s1
• InChIKey: LBURSOPLAITAIN-XGIKEBJQSA-N
• XLogP: 5.35
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.75
LogP ≤ 5	5.35
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 (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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 (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129436026) is (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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 (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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 (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1ccc(CN2C(=O)[C@H]3[C@H](C(=O)Nc4ccc(C(C)C)cc4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)cc1.

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

The InChIKey is LBURSOPLAITAIN-XGIKEBJQSA-N. The full InChI is InChI=1S/C35H43N3O4/c1-20(2)25-13-15-26(16-14-25)36-32(39)29-28-17-18-35(42-28)30(29)34(41)38(19-24-11-9-21(3)10-12-24)31(35)33(40)37-27-8-6-7-22(4)23(27)5/h9-18,20,22-23,27-31H,6-8,19H2,1-5H3,(H,36,39)(H,37,40)/t22-,23+,27+,28+,29+,30+,31-,35-/m0/s1.

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

(1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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 569.75 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,6S,7R)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-methylphenyl)methyl]-4-oxo-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 129436026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).