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

C27H27Cl2N3O4S — CID 87049134

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 87049134) has the molecular formula C27H27Cl2N3O4S and a molecular weight of 560.50 g/mol. Its IUPAC name is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 87049134
• Molecular Formula: C27H27Cl2N3O4S
• Molecular Weight: 560.50 g/mol
• Exact Mass: 559.11
• IUPAC Name: (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: O=C(Nc1cc(Cl)cc(Cl)c1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@H]13
• InChI: InChI=1S/C27H27Cl2N3O4S/c28-15-11-16(29)13-18(12-15)31-24(33)21-20-8-9-27(36-20)22(21)26(35)32(14-19-7-4-10-37-19)23(27)25(34)30-17-5-2-1-3-6-17/h4,7-13,17,20-23H,1-3,5-6,14H2,(H,30,34)(H,31,33)/t20-,21?,22-,23?,27?/m0/s1
• InChIKey: LYURKQNKMLRBPM-XCLLSHAVSA-N
• XLogP: 4.79
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.50
LogP ≤ 5	4.79
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)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 87049134) is (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

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

The canonical SMILES for (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is O=C(Nc1cc(Cl)cc(Cl)c1)C1[C@@H]2C=CC3(O2)C(C(=O)NC2CCCCC2)N(Cc2cccs2)C(=O)[C@H]13.

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

The InChIKey is LYURKQNKMLRBPM-XCLLSHAVSA-N. The full InChI is InChI=1S/C27H27Cl2N3O4S/c28-15-11-16(29)13-18(12-15)31-24(33)21-20-8-9-27(36-20)22(21)26(35)32(14-19-7-4-10-37-19)23(27)25(34)30-17-5-2-1-3-6-17/h4,7-13,17,20-23H,1-3,5-6,14H2,(H,30,34)(H,31,33)/t20-,21?,22-,23?,27?/m0/s1.

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

(5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 560.50 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,7S)-2-N-cyclohexyl-6-N-(3,5-dichlorophenyl)-4-oxo-3-(thiophen-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 87049134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).