(5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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

C38H42BrN3O5 — CID 23813541

About (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23813541) has the molecular formula C38H42BrN3O5 and a molecular weight of 700.67 g/mol. Its IUPAC name is (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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: 23813541
• Molecular Formula: C38H42BrN3O5
• Molecular Weight: 700.67 g/mol
• Exact Mass: 699.23
• IUPAC Name: (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C38H42BrN3O5/c1-5-18-40(27-14-8-7-9-15-27)35(44)31-32-36(45)42(29(23-43)20-24(3)4)34(38(32)22-30(39)33(31)47-38)37(46)41(19-6-2)28-17-16-25-12-10-11-13-26(25)21-28/h5-17,21,24,29-34,43H,1-2,18-20,22-23H2,3-4H3/t29-,30?,31+,32+,33+,34?,38?/m1/s1
• InChIKey: WGQXHLFZGHKXOG-CVVAXYACSA-N
• XLogP: 5.73
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.67
LogP ≤ 5	5.73
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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23813541) is (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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)CC(C)C)C(=O)[C@@H]2[C@H](C(=O)N(CC=C)c3ccccc3)[C@H]3OC12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 WGQXHLFZGHKXOG-CVVAXYACSA-N. The full InChI is InChI=1S/C38H42BrN3O5/c1-5-18-40(27-14-8-7-9-15-27)35(44)31-32-36(45)42(29(23-43)20-24(3)4)34(38(32)22-30(39)33(31)47-38)37(46)41(19-6-2)28-17-16-25-12-10-11-13-26(25)21-28/h5-17,21,24,29-34,43H,1-2,18-20,22-23H2,3-4H3/t29-,30?,31+,32+,33+,34?,38?/m1/s1.

What are the key properties of (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 700.67 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7R)-8-bromo-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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 23813541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).