(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H53N3O5 — CID 23783000

About (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783000) has the molecular formula C36H53N3O5 and a molecular weight of 607.84 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783000
• Molecular Formula: C36H53N3O5
• Molecular Weight: 607.84 g/mol
• Exact Mass: 607.40
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C36H53N3O5/c1-5-9-15-24-37(22-6-2)34(43)31-36-21-20-35(8-4,44-36)29(30(36)33(42)39(31)25-16-10-11-17-26-40)32(41)38(23-7-3)27-28-18-13-12-14-19-28/h6-7,12-14,18-19,29-31,40H,2-3,5,8-11,15-17,20-27H2,1,4H3/t29-,30-,31?,35+,36?/m0/s1
• InChIKey: HZPDIAYYYJUNSW-FAYRQPKASA-N
• XLogP: 5.11
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.84
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783000) is (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-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-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@@]3(CC)CCC12O3.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is HZPDIAYYYJUNSW-FAYRQPKASA-N. The full InChI is InChI=1S/C36H53N3O5/c1-5-9-15-24-37(22-6-2)34(43)31-36-21-20-35(8-4,44-36)29(30(36)33(42)39(31)25-16-10-11-17-26-40)32(41)38(23-7-3)27-28-18-13-12-14-19-28/h6-7,12-14,18-19,29-31,40H,2-3,5,8-11,15-17,20-27H2,1,4H3/t29-,30-,31?,35+,36?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 607.84 g/mol, XLogP of 5.11, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).