(5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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

C40H45N3O5 — CID 23868830

About (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23868830) has the molecular formula C40H45N3O5 and a molecular weight of 647.82 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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: 23868830
• Molecular Formula: C40H45N3O5
• Molecular Weight: 647.82 g/mol
• Exact Mass: 647.34
• IUPAC Name: (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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(Cc1ccccc1)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C40H45N3O5/c1-4-24-41(27-30-18-12-8-13-19-30)38(47)35-40-23-22-39(6-3,48-40)33(36(45)42(25-5-2)31-20-14-9-15-21-31)34(40)37(46)43(35)32(28-44)26-29-16-10-7-11-17-29/h4-5,7-21,32-35,44H,1-2,6,22-28H2,3H3/t32-,33+,34+,35?,39-,40?/m1/s1
• InChIKey: LYINYEYRTVMTSR-ULIYAXNMSA-N
• XLogP: 5.18
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.82
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23868830) is (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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(Cc1ccccc1)C(=O)C1N([C@@H](CO)Cc2ccccc2)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccccc3)[C@@]3(CC)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 LYINYEYRTVMTSR-ULIYAXNMSA-N. The full InChI is InChI=1S/C40H45N3O5/c1-4-24-41(27-30-18-12-8-13-19-30)38(47)35-40-23-22-39(6-3,48-40)33(36(45)42(25-5-2)31-20-14-9-15-21-31)34(40)37(46)43(35)32(28-44)26-29-16-10-7-11-17-29/h4-5,7-21,32-35,44H,1-2,6,22-28H2,3H3/t32-,33+,34+,35?,39-,40?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 647.82 g/mol, XLogP of 5.18, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-benzyl-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-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 23868830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).