(5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C31H43N3O5 — CID 23980369

About (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23980369) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23980369
• Molecular Formula: C31H43N3O5
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.32
• IUPAC Name: (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C31H43N3O5/c1-7-17-32(18-8-2)27(36)24-23-15-16-31(39-23)25(24)28(37)34(22(20-35)21-13-11-10-12-14-21)26(31)29(38)33(19-9-3)30(4,5)6/h7,9-14,22-26,35H,1,3,8,15-20H2,2,4-6H3/t22-,23+,24-,25+,26?,31?/m1/s1
• InChIKey: KKRCZYQRHFWNKM-PDQXGNKRSA-N
• XLogP: 3.33
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.33
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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23980369) is (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(CCC)C(=O)[C@@H]1[C@@H]2CCC3(O2)C(C(=O)N(CC=C)C(C)(C)C)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is KKRCZYQRHFWNKM-PDQXGNKRSA-N. The full InChI is InChI=1S/C31H43N3O5/c1-7-17-32(18-8-2)27(36)24-23-15-16-31(39-23)25(24)28(37)34(22(20-35)21-13-11-10-12-14-21)26(31)29(38)33(19-9-3)30(4,5)6/h7,9-14,22-26,35H,1,3,8,15-20H2,2,4-6H3/t22-,23+,24-,25+,26?,31?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5R,6S,7S)-2-N-tert-butyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 537.70 g/mol, XLogP of 3.33, 11 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-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23980369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).