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

C33H32ClN3O5 — CID 98111135

About (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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 98111135) has the molecular formula C33H32ClN3O5 and a molecular weight of 586.09 g/mol. Its IUPAC name is (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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: 98111135
• Molecular Formula: C33H32ClN3O5
• Molecular Weight: 586.09 g/mol
• Exact Mass: 585.20
• IUPAC Name: (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1
• InChI: InChI=1S/C33H32ClN3O5/c1-32-16-17-33(42-32)27(26(32)29(38)35-19-22-10-14-25(41-2)15-11-22)31(40)37(20-23-8-12-24(34)13-9-23)28(33)30(39)36-18-21-6-4-3-5-7-21/h3-17,26-28H,18-20H2,1-2H3,(H,35,38)(H,36,39)/t26-,27+,28-,32-,33-/m1/s1
• InChIKey: PXTPXRDJFLHELU-SGPNBJLFSA-N
• XLogP: 4.02
• TPSA: 96.97 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	586.09
LogP ≤ 5	4.02
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 (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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 98111135) is (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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(CNC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc(Cl)cc4)[C@H](C(=O)NCc4ccccc4)[C@@]34C=C[C@@]2(C)O4)cc1.

What is the InChIKey of (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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 PXTPXRDJFLHELU-SGPNBJLFSA-N. The full InChI is InChI=1S/C33H32ClN3O5/c1-32-16-17-33(42-32)27(26(32)29(38)35-19-22-10-14-25(41-2)15-11-22)31(40)37(20-23-8-12-24(34)13-9-23)28(33)30(39)36-18-21-6-4-3-5-7-21/h3-17,26-28H,18-20H2,1-2H3,(H,35,38)(H,36,39)/t26-,27+,28-,32-,33-/m1/s1.

What are the key properties of (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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 586.09 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5R,6S,7R)-2-N-benzyl-3-[(4-chlorophenyl)methyl]-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 98111135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).