(5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C40H38BrN3O5 — CID 23898187

About (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898187) has the molecular formula C40H38BrN3O5 and a molecular weight of 720.66 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898187
• Molecular Formula: C40H38BrN3O5
• Molecular Weight: 720.66 g/mol
• Exact Mass: 719.20
• IUPAC Name: (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3OC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C40H38BrN3O5/c1-3-21-42(29-17-9-6-10-18-29)37(46)33-34-38(47)44(32(25-45)27-14-7-5-8-15-27)36(40(34)24-31(41)35(33)49-40)39(48)43(22-4-2)30-20-19-26-13-11-12-16-28(26)23-30/h3-20,23,31-36,45H,1-2,21-22,24-25H2/t31?,32-,33-,34+,35-,36?,40?/m1/s1
• InChIKey: OTTHMWRQQDZRHU-LVUOIBAXSA-N
• XLogP: 6.06
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.66
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898187) is (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)C1N([C@H](CO)c2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@H]3OC12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is OTTHMWRQQDZRHU-LVUOIBAXSA-N. The full InChI is InChI=1S/C40H38BrN3O5/c1-3-21-42(29-17-9-6-10-18-29)37(46)33-34-38(47)44(32(25-45)27-14-7-5-8-15-27)36(40(34)24-31(41)35(33)49-40)39(48)43(22-4-2)30-20-19-26-13-11-12-16-28(26)23-30/h3-20,23,31-36,45H,1-2,21-22,24-25H2/t31?,32-,33-,34+,35-,36?,40?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 720.66 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7S)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-2-N-naphthalen-2-yl-4-oxo-6-N-phenyl-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 23898187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).