(5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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

C37H46BrN3O5 — CID 23784465

About (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23784465) has the molecular formula C37H46BrN3O5 and a molecular weight of 692.70 g/mol. Its IUPAC name is (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: 23784465
• Molecular Formula: C37H46BrN3O5
• Molecular Weight: 692.70 g/mol
• Exact Mass: 691.26
• IUPAC Name: (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br
• InChI: InChI=1S/C37H46BrN3O5/c1-4-7-14-21-39(19-5-2)36(45)33-37-23-29(38)32(46-37)30(34(43)40(20-6-3)24-27-17-12-9-13-18-27)31(37)35(44)41(33)28(25-42)22-26-15-10-8-11-16-26/h5-6,8-13,15-18,28-33,42H,2-4,7,14,19-25H2,1H3/t28-,29?,30+,31+,32+,33?,37?/m1/s1
• InChIKey: KXSWKLRUKSHRAF-LKYIIQDVSA-N
• XLogP: 4.76
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	692.70
LogP ≤ 5	4.76
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)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23784465) is (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)Cc3ccccc3)[C@H]3OC12CC3Br.

What is the InChIKey of (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 KXSWKLRUKSHRAF-LKYIIQDVSA-N. The full InChI is InChI=1S/C37H46BrN3O5/c1-4-7-14-21-39(19-5-2)36(45)33-37-23-29(38)32(46-37)30(34(43)40(20-6-3)24-27-17-12-9-13-18-27)31(37)35(44)41(33)28(25-42)22-26-15-10-8-11-16-26/h5-6,8-13,15-18,28-33,42H,2-4,7,14,19-25H2,1H3/t28-,29?,30+,31+,32+,33?,37?/m1/s1.

What are the key properties of (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 692.70 g/mol, XLogP of 4.76, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-6-N-benzyl-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23784465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).