(5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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

C36H44ClN3O5 — CID 23980177

About (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23980177) has the molecular formula C36H44ClN3O5 and a molecular weight of 634.22 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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: 23980177
• Molecular Formula: C36H44ClN3O5
• Molecular Weight: 634.22 g/mol
• Exact Mass: 633.30
• IUPAC Name: (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3
• InChI: InChI=1S/C36H44ClN3O5/c1-5-20-38(21-6-2)32(42)29-30-33(43)40(26(24-41)23-25-14-10-9-11-15-25)31(36(30)19-18-35(29,8-4)45-36)34(44)39(22-7-3)28-17-13-12-16-27(28)37/h5,7,9-17,26,29-31,41H,1,3,6,8,18-24H2,2,4H3/t26-,29-,30+,31?,35+,36?/m1/s1
• InChIKey: ZIGQXBYUQFDFCY-JIKLMQNRSA-N
• XLogP: 5.04
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.22
LogP ≤ 5	5.04
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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23980177) is (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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]2C(=O)N([C@@H](CO)Cc3ccccc3)C(C(=O)N(CC=C)c3ccccc3Cl)C23CC[C@]1(CC)O3.

What is the InChIKey of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 ZIGQXBYUQFDFCY-JIKLMQNRSA-N. The full InChI is InChI=1S/C36H44ClN3O5/c1-5-20-38(21-6-2)32(42)29-30-33(43)40(26(24-41)23-25-14-10-9-11-15-25)31(36(30)19-18-35(29,8-4)45-36)34(44)39(22-7-3)28-17-13-12-16-27(28)37/h5,7,9-17,26,29-31,41H,1,3,6,8,18-24H2,2,4H3/t26-,29-,30+,31?,35+,36?/m1/s1.

What are the key properties of (5R,6S,7S)-2-N-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 634.22 g/mol, XLogP of 5.04, 14 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-(2-chlorophenyl)-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23980177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).