(5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H51N3O5 — CID 23784643

About (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23784643) has the molecular formula C35H51N3O5 and a molecular weight of 593.81 g/mol. Its IUPAC name is (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23784643
• Molecular Formula: C35H51N3O5
• Molecular Weight: 593.81 g/mol
• Exact Mass: 593.38
• IUPAC Name: (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)OC12CC3C
• InChI: InChI=1S/C35H51N3O5/c1-6-9-21-36(19-7-2)33(42)30-35-24-26(4)34(5,43-35)28(29(35)32(41)38(30)22-15-10-11-16-23-39)31(40)37(20-8-3)25-27-17-13-12-14-18-27/h7-8,12-14,17-18,26,28-30,39H,2-3,6,9-11,15-16,19-25H2,1,4-5H3/t26?,28-,29-,30?,34+,35?/m0/s1
• InChIKey: FCKFHGOEGWFAKJ-JHDOXGIESA-N
• XLogP: 4.58
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.81
LogP ≤ 5	4.58
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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23784643) is (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCCC)C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)Cc3ccccc3)[C@]3(C)OC12CC3C.

What is the InChIKey of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is FCKFHGOEGWFAKJ-JHDOXGIESA-N. The full InChI is InChI=1S/C35H51N3O5/c1-6-9-21-36(19-7-2)33(42)30-35-24-26(4)34(5,43-35)28(29(35)32(41)38(30)22-15-10-11-16-23-39)31(40)37(20-8-3)25-27-17-13-12-14-18-27/h7-8,12-14,17-18,26,28-30,39H,2-3,6,9-11,15-16,19-25H2,1,4-5H3/t26?,28-,29-,30?,34+,35?/m0/s1.

What are the key properties of (5R,6R,7R)-6-N-benzyl-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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 593.81 g/mol, XLogP of 4.58, 17 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-2-N-butyl-3-(6-hydroxyhexyl)-7,8-dimethyl-4-oxo-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 23784643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).