(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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

C39H50N6O6 — CID 23753705

About (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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 23753705) has the molecular formula C39H50N6O6 and a molecular weight of 698.87 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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: 23753705
• Molecular Formula: C39H50N6O6
• Molecular Weight: 698.87 g/mol
• Exact Mass: 698.38
• IUPAC Name: (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(CC)CCC12O3
• InChI: InChI=1S/C39H50N6O6/c1-7-22-42(25-44-30-15-13-12-14-29(30)40-41-44)37(49)34-39-21-20-38(10-4,51-39)32(33(39)36(48)45(34)31(24-46)26(6)9-3)35(47)43(23-8-2)27-16-18-28(19-17-27)50-11-5/h7-8,12-19,26,31-34,46H,1-2,9-11,20-25H2,3-6H3/t26-,31-,32-,33-,34?,38+,39?/m0/s1
• InChIKey: UJAGFESIXGLYOU-VMWSBLKSSA-N
• XLogP: 4.58
• TPSA: 130.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.87
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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 23753705) is (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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(Cn1nnc2ccccc21)C(=O)C1N([C@@H](CO)[C@@H](C)CC)C(=O)[C@@H]2[C@@H](C(=O)N(CC=C)c3ccc(OCC)cc3)[C@@]3(CC)CCC12O3.

What is the InChIKey of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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 UJAGFESIXGLYOU-VMWSBLKSSA-N. The full InChI is InChI=1S/C39H50N6O6/c1-7-22-42(25-44-30-15-13-12-14-29(30)40-41-44)37(49)34-39-21-20-38(10-4,51-39)32(33(39)36(48)45(34)31(24-46)26(6)9-3)35(47)43(23-8-2)27-16-18-28(19-17-27)50-11-5/h7-8,12-19,26,31-34,46H,1-2,9-11,20-25H2,3-6H3/t26-,31-,32-,33-,34?,38+,39?/m0/s1.

What are the key properties of (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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 698.87 g/mol, XLogP of 4.58, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-(4-ethoxyphenyl)-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 23753705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).