(5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C35H42BrN3O5 — CID 23813575

About (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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 23813575) has the molecular formula C35H42BrN3O5 and a molecular weight of 664.64 g/mol. Its IUPAC name is (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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: 23813575
• Molecular Formula: C35H42BrN3O5
• Molecular Weight: 664.64 g/mol
• Exact Mass: 663.23
• IUPAC Name: (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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(Cc1ccccc1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C35H42BrN3O5/c1-3-18-37(23-25-14-8-5-9-15-25)32(41)28-29-33(42)39(20-12-7-13-21-40)31(35(29)22-27(36)30(28)44-35)34(43)38(19-4-2)24-26-16-10-6-11-17-26/h3-6,8-11,14-17,27-31,40H,1-2,7,12-13,18-24H2/t27?,28-,29-,30-,31?,35?/m0/s1
• InChIKey: HFYAYIYSGVEBCI-WATMLTBGSA-N
• XLogP: 4.33
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.64
LogP ≤ 5	4.33
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813575) is (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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(Cc1ccccc1)C(=O)C1N(CCCCCO)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br.

What is the InChIKey of (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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 HFYAYIYSGVEBCI-WATMLTBGSA-N. The full InChI is InChI=1S/C35H42BrN3O5/c1-3-18-37(23-25-14-8-5-9-15-25)32(41)28-29-33(42)39(20-12-7-13-21-40)31(35(29)22-27(36)30(28)44-35)34(43)38(19-4-2)24-26-16-10-6-11-17-26/h3-6,8-11,14-17,27-31,40H,1-2,7,12-13,18-24H2/t27?,28-,29-,30-,31?,35?/m0/s1.

What are the key properties of (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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 664.64 g/mol, XLogP of 4.33, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-2-N,6-N-dibenzyl-8-bromo-3-(5-hydroxypentyl)-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 23813575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).