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

C35H44N4O4 — CID 99756427

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

(1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 99756427) has the molecular formula C35H44N4O4 and a molecular weight of 584.76 g/mol. Its IUPAC name is (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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: (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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: 99756427
• Molecular Formula: C35H44N4O4
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.34
• IUPAC Name: (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCN(C)Cc3ccccc3)C(=O)[C@@H]24)cc1
• InChI: InChI=1S/C35H44N4O4/c1-23(2)25-14-16-27(17-15-25)36-32(40)29-28-18-19-35(43-28)30(29)34(42)39(21-20-38(3)22-24-10-6-4-7-11-24)31(35)33(41)37-26-12-8-5-9-13-26/h4,6-7,10-11,14-19,23,26,28-31H,5,8-9,12-13,20-22H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30-,31+,35-/m1/s1
• InChIKey: KHNUEHBYBJVGHY-CLKWDTPPSA-N
• XLogP: 4.48
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	4.48
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,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99756427) is (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-4-oxo-6-N-(4-propan-2-ylphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CC(C)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@]4(O3)[C@H](C(=O)NC3CCCCC3)N(CCN(C)Cc3ccccc3)C(=O)[C@@H]24)cc1.

What is the InChIKey of (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 KHNUEHBYBJVGHY-CLKWDTPPSA-N. The full InChI is InChI=1S/C35H44N4O4/c1-23(2)25-14-16-27(17-15-25)36-32(40)29-28-18-19-35(43-28)30(29)34(42)39(21-20-38(3)22-24-10-6-4-7-11-24)31(35)33(41)37-26-12-8-5-9-13-26/h4,6-7,10-11,14-19,23,26,28-31H,5,8-9,12-13,20-22H2,1-3H3,(H,36,40)(H,37,41)/t28-,29-,30-,31+,35-/m1/s1.

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

(1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 584.76 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5S,6S,7R)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-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 99756427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).