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

C34H41N3O6 — CID 98111158

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

(1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 98111158) has the molecular formula C34H41N3O6 and a molecular weight of 587.72 g/mol. Its IUPAC name is (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
• PubChem CID: 98111158
• Molecular Formula: C34H41N3O6
• Molecular Weight: 587.72 g/mol
• Exact Mass: 587.30
• IUPAC Name: (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-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)NCc4ccc(OC)cc4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1
• InChI: InChI=1S/C34H41N3O6/c1-33-18-19-34(43-33)28(27(33)30(38)35-21-23-11-15-26(42-3)16-12-23)32(40)37(20-17-22-9-13-25(41-2)14-10-22)29(34)31(39)36-24-7-5-4-6-8-24/h9-16,18-19,24,27-29H,4-8,17,20-21H2,1-3H3,(H,35,38)(H,36,39)/t27-,28+,29-,33+,34-/m1/s1
• InChIKey: YKFDGNKSRMIKDO-XYHMQKDISA-N
• XLogP: 3.55
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.72
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 98111158) is (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-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,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?

The canonical SMILES for (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-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)NCc4ccc(OC)cc4)[C@]4(C)C=C[C@]3(O4)[C@H]2C(=O)NC2CCCCC2)cc1.

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

The InChIKey is YKFDGNKSRMIKDO-XYHMQKDISA-N. The full InChI is InChI=1S/C34H41N3O6/c1-33-18-19-34(43-33)28(27(33)30(38)35-21-23-11-15-26(42-3)16-12-23)32(40)37(20-17-22-9-13-25(41-2)14-10-22)29(34)31(39)36-24-7-5-4-6-8-24/h9-16,18-19,24,27-29H,4-8,17,20-21H2,1-3H3,(H,35,38)(H,36,39)/t27-,28+,29-,33+,34-/m1/s1.

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

(1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 587.72 g/mol, XLogP of 3.55, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,7S)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-6-N-[(4-methoxyphenyl)methyl]-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 98111158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).