(5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C30H41N3O5 — CID 23813372

About (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23813372) has the molecular formula C30H41N3O5 and a molecular weight of 523.67 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23813372
• Molecular Formula: C30H41N3O5
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.30
• IUPAC Name: (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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(CCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC(C)[C@]1(C)O3)c1ccccc1
• InChI: InChI=1S/C30H41N3O5/c1-8-15-31(21-13-11-10-12-14-21)25(35)22-23-26(36)32(17-18-34)24(27(37)33(16-9-2)28(4,5)6)30(23)19-20(3)29(22,7)38-30/h8-14,20,22-24,34H,1-2,15-19H2,3-7H3/t20?,22-,23+,24?,29+,30?/m1/s1
• InChIKey: YMZLHSBIVIMCGY-KLTWAMGKSA-N
• XLogP: 3.02
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	3.02
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)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23813372) is (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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(CCO)C(C(=O)N(CC=C)C(C)(C)C)C23CC(C)[C@]1(C)O3)c1ccccc1.

What is the InChIKey of (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is YMZLHSBIVIMCGY-KLTWAMGKSA-N. The full InChI is InChI=1S/C30H41N3O5/c1-8-15-31(21-13-11-10-12-14-21)25(35)22-23-26(36)32(17-18-34)24(27(37)33(16-9-2)28(4,5)6)30(23)19-20(3)29(22,7)38-30/h8-14,20,22-24,34H,1-2,15-19H2,3-7H3/t20?,22-,23+,24?,29+,30?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 523.67 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6S,7S)-2-N-tert-butyl-3-(2-hydroxyethyl)-7,8-dimethyl-4-oxo-6-N-phenyl-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 23813372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).