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

C35H44N4O4 — CID 129435371

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

(1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129435371) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 129435371
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: (1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN(C)Cc2ccccc2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
• InChI: InChI=1S/C35H44N4O4/c1-22-10-8-14-26(20-22)36-32(40)29-28-16-17-35(43-28)30(29)34(42)39(19-18-38(4)21-25-12-6-5-7-13-25)31(35)33(41)37-27-15-9-11-23(2)24(27)3/h5-8,10,12-14,16-17,20,23-24,27-31H,9,11,15,18-19,21H2,1-4H3,(H,36,40)(H,37,41)/t23-,24-,27-,28-,29+,30-,31-,35-/m1/s1
• InChIKey: DWVLZILHFOAUAX-ZPROKIEJSA-N
• XLogP: 4.16
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	4.16
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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129435371) is (1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is Cc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN(C)Cc2ccccc2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1.

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

The InChIKey is DWVLZILHFOAUAX-ZPROKIEJSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-22-10-8-14-26(20-22)36-32(40)29-28-16-17-35(43-28)30(29)34(42)39(19-18-38(4)21-25-12-6-5-7-13-25)31(35)33(41)37-27-15-9-11-23(2)24(27)3/h5-8,10,12-14,16-17,20,23-24,27-31H,9,11,15,18-19,21H2,1-4H3,(H,36,40)(H,37,41)/t23-,24-,27-,28-,29+,30-,31-,35-/m1/s1.

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

(1R,2S,5S,6R,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 584.76 g/mol, XLogP of 4.16, 9 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)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129435371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).