(1R,2S,5R,6S,7S)-2-N-benzyl-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

C35H37N3O6 — CID 98111165

About (1R,2S,5R,6S,7S)-2-N-benzyl-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-benzyl-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 98111165) has the molecular formula C35H37N3O6 and a molecular weight of 595.70 g/mol. Its IUPAC name is (1R,2S,5R,6S,7S)-2-N-benzyl-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-benzyl-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: 98111165
• Molecular Formula: C35H37N3O6
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.27
• IUPAC Name: (1R,2S,5R,6S,7S)-2-N-benzyl-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)NCc2ccccc2)cc1
• InChI: InChI=1S/C35H37N3O6/c1-34-18-19-35(44-34)29(28(34)31(39)36-22-25-11-15-27(43-3)16-12-25)33(41)38(20-17-23-9-13-26(42-2)14-10-23)30(35)32(40)37-21-24-7-5-4-6-8-24/h4-16,18-19,28-30H,17,20-22H2,1-3H3,(H,36,39)(H,37,40)/t28-,29+,30-,34+,35-/m1/s1
• InChIKey: LALNUKIZDNBZFX-KLFRMDTGSA-N
• XLogP: 3.42
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	3.42
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-benzyl-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-benzyl-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 98111165) is (1R,2S,5R,6S,7S)-2-N-benzyl-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-benzyl-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-benzyl-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)NCc2ccccc2)cc1.

What is the InChIKey of (1R,2S,5R,6S,7S)-2-N-benzyl-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 LALNUKIZDNBZFX-KLFRMDTGSA-N. The full InChI is InChI=1S/C35H37N3O6/c1-34-18-19-35(44-34)29(28(34)31(39)36-22-25-11-15-27(43-3)16-12-25)33(41)38(20-17-23-9-13-26(42-2)14-10-23)30(35)32(40)37-21-24-7-5-4-6-8-24/h4-16,18-19,28-30H,17,20-22H2,1-3H3,(H,36,39)(H,37,40)/t28-,29+,30-,34+,35-/m1/s1.

What are the key properties of (1R,2S,5R,6S,7S)-2-N-benzyl-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-benzyl-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 595.70 g/mol, XLogP of 3.42, 11 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-benzyl-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 98111165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).