(5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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

C39H51N3O6 — CID 23811472

About (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23811472) has the molecular formula C39H51N3O6 and a molecular weight of 657.85 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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: 23811472
• Molecular Formula: C39H51N3O6
• Molecular Weight: 657.85 g/mol
• Exact Mass: 657.38
• IUPAC Name: (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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)c3ccc(OCC)cc3)[C@]3(C)CCC12O3
• InChI: InChI=1S/C39H51N3O6/c1-6-10-14-25-40(23-7-2)37(46)34-39-22-21-38(5,48-39)32(35(44)41(24-8-3)29-17-19-31(20-18-29)47-9-4)33(39)36(45)42(34)30(27-43)26-28-15-12-11-13-16-28/h7-8,11-13,15-20,30,32-34,43H,2-3,6,9-10,14,21-27H2,1,4-5H3/t30-,32-,33+,34?,38+,39?/m1/s1
• InChIKey: KOEDQRHROCIYEN-IHPAKDAKSA-N
• XLogP: 5.18
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.85
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23811472) is (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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)c3ccc(OCC)cc3)[C@]3(C)CCC12O3.

What is the InChIKey of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 KOEDQRHROCIYEN-IHPAKDAKSA-N. The full InChI is InChI=1S/C39H51N3O6/c1-6-10-14-25-40(23-7-2)37(46)34-39-22-21-38(5,48-39)32(35(44)41(24-8-3)29-17-19-31(20-18-29)47-9-4)33(39)36(45)42(34)30(27-43)26-28-15-12-11-13-16-28/h7-8,11-13,15-20,30,32-34,43H,2-3,6,9-10,14,21-27H2,1,4-5H3/t30-,32-,33+,34?,38+,39?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 657.85 g/mol, XLogP of 5.18, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-7-methyl-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 23811472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).