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

C31H39N3O5 — CID 23811443

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

(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23811443) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23811443
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: Cc1ccc(C)c(NC(=O)C2N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@@H]4CCC23O4)c1
• InChI: InChI=1S/C31H39N3O5/c1-18(2)14-22(17-35)34-27(29(37)33-23-15-19(3)10-11-20(23)4)31-13-12-24(39-31)25(26(31)30(34)38)28(36)32-16-21-8-6-5-7-9-21/h5-11,15,18,22,24-27,35H,12-14,16-17H2,1-4H3,(H,32,36)(H,33,37)/t22-,24+,25-,26+,27?,31?/m1/s1
• InChIKey: IMDBJUAMZNGFQM-ROLLULIHSA-N
• XLogP: 3.34
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23811443) is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

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

The canonical SMILES for (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is Cc1ccc(C)c(NC(=O)C2N([C@@H](CO)CC(C)C)C(=O)[C@@H]3[C@H](C(=O)NCc4ccccc4)[C@@H]4CCC23O4)c1.

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

The InChIKey is IMDBJUAMZNGFQM-ROLLULIHSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-18(2)14-22(17-35)34-27(29(37)33-23-15-19(3)10-11-20(23)4)31-13-12-24(39-31)25(26(31)30(34)38)28(36)32-16-21-8-6-5-7-9-21/h5-11,15,18,22,24-27,35H,12-14,16-17H2,1-4H3,(H,32,36)(H,33,37)/t22-,24+,25-,26+,27?,31?/m1/s1.

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

(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 533.67 g/mol, XLogP of 3.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23811443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).