(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C29H35N3O6 — CID 23896699

About (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896699) has the molecular formula C29H35N3O6 and a molecular weight of 521.61 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896699
• Molecular Formula: C29H35N3O6
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.25
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: COc1ccc(NC(=O)C2N([C@@H](CO)C(C)C)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23O4)cc1
• InChI: InChI=1S/C29H35N3O6/c1-17(2)21(16-33)32-25(27(35)31-19-9-11-20(37-3)12-10-19)29-14-13-22(38-29)23(24(29)28(32)36)26(34)30-15-18-7-5-4-6-8-18/h4-12,17,21-25,33H,13-16H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,23-,24-,25?,29?/m0/s1
• InChIKey: DCOCSXAFTGOICL-BGFAOXPESA-N
• XLogP: 2.34
• TPSA: 117.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896699) is (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is COc1ccc(NC(=O)C2N([C@@H](CO)C(C)C)C(=O)[C@@H]3[C@@H](C(=O)NCc4ccccc4)[C@H]4CCC23O4)cc1.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is DCOCSXAFTGOICL-BGFAOXPESA-N. The full InChI is InChI=1S/C29H35N3O6/c1-17(2)21(16-33)32-25(27(35)31-19-9-11-20(37-3)12-10-19)29-14-13-22(38-29)23(24(29)28(32)36)26(34)30-15-18-7-5-4-6-8-18/h4-12,17,21-25,33H,13-16H2,1-3H3,(H,30,34)(H,31,35)/t21-,22+,23-,24-,25?,29?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 521.61 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-N-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23896699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).