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

C30H36N4O6 — CID 100828308

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

(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 100828308) has the molecular formula C30H36N4O6 and a molecular weight of 548.64 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 100828308
• Molecular Formula: C30H36N4O6
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.26
• IUPAC Name: (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• SMILES: COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C30H36N4O6/c1-18-17-22(33-39-18)32-26(35)23-24-28(37)34(16-13-19-9-11-21(38-3)12-10-19)25(30(24)15-14-29(23,2)40-30)27(36)31-20-7-5-4-6-8-20/h9-12,14-15,17,20,23-25H,4-8,13,16H2,1-3H3,(H,31,36)(H,32,33,35)/t23-,24+,25+,29-,30+/m1/s1
• InChIKey: SZDPEYXZRDFRRK-PKCOTMKJSA-N
• XLogP: 3.16
• TPSA: 123.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The IUPAC name of (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 100828308) is (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

What is the SMILES notation for (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1ccc(CCN2C(=O)[C@@H]3[C@H](C(=O)Nc4cc(C)on4)[C@@]4(C)C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)cc1.

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

The InChIKey is SZDPEYXZRDFRRK-PKCOTMKJSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-18-17-22(33-39-18)32-26(35)23-24-28(37)34(16-13-19-9-11-21(38-3)12-10-19)25(30(24)15-14-29(23,2)40-30)27(36)31-20-7-5-4-6-8-20/h9-12,14-15,17,20,23-25H,4-8,13,16H2,1-3H3,(H,31,36)(H,32,33,35)/t23-,24+,25+,29-,30+/m1/s1.

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

(1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 548.64 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-6-N-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 100828308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).