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

C32H36Cl2N4O4 — CID 87049151

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

(5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049151) has the molecular formula C32H36Cl2N4O4 and a molecular weight of 611.57 g/mol. Its IUPAC name is (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049151
• Molecular Formula: C32H36Cl2N4O4
• Molecular Weight: 611.57 g/mol
• Exact Mass: 610.21
• IUPAC Name: (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: CN(CCN1C(=O)[C@@H]2C(C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C32H36Cl2N4O4/c1-37(19-20-8-4-2-5-9-20)14-15-38-28(30(40)35-23-10-6-3-7-11-23)32-13-12-25(42-32)26(27(32)31(38)41)29(39)36-24-17-21(33)16-22(34)18-24/h2,4-5,8-9,12-13,16-18,23,25-28H,3,6-7,10-11,14-15,19H2,1H3,(H,35,40)(H,36,39)/t25-,26?,27-,28?,32?/m0/s1
• InChIKey: KVGIOUJTBSLWDL-LMZIJACBSA-N
• XLogP: 4.66
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.57
LogP ≤ 5	4.66
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 (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049151) is (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CN(CCN1C(=O)[C@@H]2C(C(=O)Nc3cc(Cl)cc(Cl)c3)[C@@H]3C=CC2(O3)C1C(=O)NC1CCCCC1)Cc1ccccc1.

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

The InChIKey is KVGIOUJTBSLWDL-LMZIJACBSA-N. The full InChI is InChI=1S/C32H36Cl2N4O4/c1-37(19-20-8-4-2-5-9-20)14-15-38-28(30(40)35-23-10-6-3-7-11-23)32-13-12-25(42-32)26(27(32)31(38)41)29(39)36-24-17-21(33)16-22(34)18-24/h2,4-5,8-9,12-13,16-18,23,25-28H,3,6-7,10-11,14-15,19H2,1H3,(H,35,40)(H,36,39)/t25-,26?,27-,28?,32?/m0/s1.

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

(5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 611.57 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-3-[2-[benzyl(methyl)amino]ethyl]-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).