(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C39H51N3O5 — CID 23896244

About (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23896244) has the molecular formula C39H51N3O5 and a molecular weight of 641.85 g/mol. Its IUPAC name is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23896244
• Molecular Formula: C39H51N3O5
• Molecular Weight: 641.85 g/mol
• Exact Mass: 641.38
• IUPAC Name: (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C39H51N3O5/c1-8-21-40(24-29-15-13-12-14-16-29)35(44)32-33-36(45)42(31(25-43)27(6)10-3)34(39(33)20-19-38(32,11-4)47-39)37(46)41(22-9-2)30-23-26(5)17-18-28(30)7/h8-9,12-18,23,27,31-34,43H,1-2,10-11,19-22,24-25H2,3-7H3/t27-,31-,32+,33-,34?,38-,39?/m0/s1
• InChIKey: FTIQRVPLJVLTQB-VAQHSJGMSA-N
• XLogP: 5.60
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.85
LogP ≤ 5	5.60
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,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23896244) is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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)[C@H]1[C@H]2C(=O)N([C@@H](CO)[C@@H](C)CC)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is FTIQRVPLJVLTQB-VAQHSJGMSA-N. The full InChI is InChI=1S/C39H51N3O5/c1-8-21-40(24-29-15-13-12-14-16-29)35(44)32-33-36(45)42(31(25-43)27(6)10-3)34(39(33)20-19-38(32,11-4)47-39)37(46)41(22-9-2)30-23-26(5)17-18-28(30)7/h8-9,12-18,23,27,31-34,43H,1-2,10-11,19-22,24-25H2,3-7H3/t27-,31-,32+,33-,34?,38-,39?/m0/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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 641.85 g/mol, XLogP of 5.60, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-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 23896244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).