(5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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

C33H47N3O6 — CID 23980454

About (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 23980454) has the molecular formula C33H47N3O6 and a molecular weight of 581.75 g/mol. Its IUPAC name is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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: 23980454
• Molecular Formula: C33H47N3O6
• Molecular Weight: 581.75 g/mol
• Exact Mass: 581.35
• IUPAC Name: (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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(C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1
• InChI: InChI=1S/C33H47N3O6/c1-9-19-34(23-13-15-24(16-14-23)41-12-4)28(38)25-26-29(39)36(22(5)21-37)27(30(40)35(20-10-2)31(6,7)8)33(26)18-17-32(25,11-3)42-33/h9-10,13-16,22,25-27,37H,1-2,11-12,17-21H2,3-8H3/t22-,25+,26+,27?,32-,33?/m1/s1
• InChIKey: ZHTRZMBMJDKBNC-OCTIVKSISA-N
• XLogP: 3.95
• TPSA: 99.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.75
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 23980454) is (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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(C(=O)[C@@H]1[C@H]2C(=O)N([C@H](C)CO)C(C(=O)N(CC=C)C(C)(C)C)C23CC[C@@]1(CC)O3)c1ccc(OCC)cc1.

What is the InChIKey of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 ZHTRZMBMJDKBNC-OCTIVKSISA-N. The full InChI is InChI=1S/C33H47N3O6/c1-9-19-34(23-13-15-24(16-14-23)41-12-4)28(38)25-26-29(39)36(22(5)21-37)27(30(40)35(20-10-2)31(6,7)8)33(26)18-17-32(25,11-3)42-33/h9-10,13-16,22,25-27,37H,1-2,11-12,17-21H2,3-8H3/t22-,25+,26+,27?,32-,33?/m1/s1.

What are the key properties of (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 581.75 g/mol, XLogP of 3.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-2-N-tert-butyl-6-N-(4-ethoxyphenyl)-7-ethyl-3-[(2R)-1-hydroxypropan-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 23980454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).