(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H39N3O5 — CID 23782949

About (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23782949) has the molecular formula C31H39N3O5 and a molecular weight of 533.67 g/mol. Its IUPAC name is (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23782949
• Molecular Formula: C31H39N3O5
• Molecular Weight: 533.67 g/mol
• Exact Mass: 533.29
• IUPAC Name: (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: CC[C@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H39N3O5/c1-2-30-16-17-31(39-30)25(24(30)27(36)32-20-22-12-6-3-7-13-22)29(38)34(18-10-5-11-19-35)26(31)28(37)33-21-23-14-8-4-9-15-23/h3-4,6-9,12-15,24-26,35H,2,5,10-11,16-21H2,1H3,(H,32,36)(H,33,37)/t24-,25-,26?,30+,31?/m0/s1
• InChIKey: XNPDHROYYKDMJL-QXNGRZIVSA-N
• XLogP: 2.94
• TPSA: 107.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.67
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23782949) is (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CC[C@]12CCC3(O1)C(C(=O)NCc1ccccc1)N(CCCCCO)C(=O)[C@@H]3[C@H]2C(=O)NCc1ccccc1.

What is the InChIKey of (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is XNPDHROYYKDMJL-QXNGRZIVSA-N. The full InChI is InChI=1S/C31H39N3O5/c1-2-30-16-17-31(39-30)25(24(30)27(36)32-20-22-12-6-3-7-13-22)29(38)34(18-10-5-11-19-35)26(31)28(37)33-21-23-14-8-4-9-15-23/h3-4,6-9,12-15,24-26,35H,2,5,10-11,16-21H2,1H3,(H,32,36)(H,33,37)/t24-,25-,26?,30+,31?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-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 2.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N,6-N-dibenzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23782949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).