(5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-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 23952080

About (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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 23952080) 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)-1-hydroxy-4-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)-1-hydroxy-4-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: 23952080
• 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)-1-hydroxy-4-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)CC(C)C)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C39H51N3O5/c1-8-20-40(24-29-14-12-11-13-15-29)35(44)32-33-36(45)42(30(25-43)22-26(4)5)34(39(33)19-18-38(32,10-3)47-39)37(46)41(21-9-2)31-23-27(6)16-17-28(31)7/h8-9,11-17,23,26,30,32-34,43H,1-2,10,18-22,24-25H2,3-7H3/t30-,32-,33+,34?,38+,39?/m1/s1
• InChIKey: DTCUQFCEJSQBHK-IHPAKDAKSA-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)-1-hydroxy-4-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)-1-hydroxy-4-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 23952080) is (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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)-1-hydroxy-4-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)CC(C)C)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)-1-hydroxy-4-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 DTCUQFCEJSQBHK-IHPAKDAKSA-N. The full InChI is InChI=1S/C39H51N3O5/c1-8-20-40(24-29-14-12-11-13-15-29)35(44)32-33-36(45)42(30(25-43)22-26(4)5)34(39(33)19-18-38(32,10-3)47-39)37(46)41(21-9-2)31-23-27(6)16-17-28(31)7/h8-9,11-17,23,26,30,32-34,43H,1-2,10,18-22,24-25H2,3-7H3/t30-,32-,33+,34?,38+,39?/m1/s1.

What are the key properties of (5R,6S,7S)-6-N-benzyl-2-N-(2,5-dimethylphenyl)-7-ethyl-3-[(2R)-1-hydroxy-4-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)-1-hydroxy-4-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)-1-hydroxy-4-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 23952080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).