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

C31H42BrN3O5 — CID 23898112

About (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23898112) has the molecular formula C31H42BrN3O5 and a molecular weight of 616.60 g/mol. Its IUPAC name is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23898112
• Molecular Formula: C31H42BrN3O5
• Molecular Weight: 616.60 g/mol
• Exact Mass: 615.23
• IUPAC Name: (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)CCC)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C31H42BrN3O5/c1-6-12-20(4)34(16-8-3)30(39)27-31-18-23(32)26(40-31)24(28(37)33(5)15-7-2)25(31)29(38)35(27)22(19-36)17-21-13-10-9-11-14-21/h7-11,13-14,20,22-27,36H,2-3,6,12,15-19H2,1,4-5H3/t20?,22-,23?,24-,25+,26-,27?,31?/m1/s1
• InChIKey: IIPSLTIHLYHOHG-DAIDMJHMSA-N
• XLogP: 3.19
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.60
LogP ≤ 5	3.19
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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23898112) is (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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)C(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)CCC)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13.

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

The InChIKey is IIPSLTIHLYHOHG-DAIDMJHMSA-N. The full InChI is InChI=1S/C31H42BrN3O5/c1-6-12-20(4)34(16-8-3)30(39)27-31-18-23(32)26(40-31)24(28(37)33(5)15-7-2)25(31)29(38)35(27)22(19-36)17-21-13-10-9-11-14-21/h7-11,13-14,20,22-27,36H,2-3,6,12,15-19H2,1,4-5H3/t20?,22-,23?,24-,25+,26-,27?,31?/m1/s1.

What are the key properties of (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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 616.60 g/mol, XLogP of 3.19, 13 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-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-6-N-methyl-4-oxo-2-N-pentan-2-yl-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 23898112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).