(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C36H45N3O5S — CID 23783227

About (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23783227) has the molecular formula C36H45N3O5S and a molecular weight of 631.84 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

• Compound Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 23783227
• Molecular Formula: C36H45N3O5S
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.31
• IUPAC Name: (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• SMILES: C=CCN(C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1
• InChI: InChI=1S/C36H45N3O5S/c1-6-20-37(24(4)5)35(43)32-36-19-18-29(45-36)30(33(41)38(21-7-2)26-14-16-28(17-15-26)44-8-3)31(36)34(42)39(32)27(23-40)22-25-12-10-9-11-13-25/h6-7,9-17,24,27,29-32,40H,1-2,8,18-23H2,3-5H3/t27-,29+,30-,31+,32?,36?/m1/s1
• InChIKey: LRJACNLWIAQMSJ-XVANTHHISA-N
• XLogP: 4.72
• TPSA: 90.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	4.72
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 (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The IUPAC name of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23783227) is (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

What is the SMILES notation for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The canonical SMILES for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is C=CCN(C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)C(C)C)N([C@@H](CO)Cc2ccccc2)C(=O)[C@H]13)c1ccc(OCC)cc1.

What is the InChIKey of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is LRJACNLWIAQMSJ-XVANTHHISA-N. The full InChI is InChI=1S/C36H45N3O5S/c1-6-20-37(24(4)5)35(43)32-36-19-18-29(45-36)30(33(41)38(21-7-2)26-14-16-28(17-15-26)44-8-3)31(36)34(42)39(32)27(23-40)22-25-12-10-9-11-13-25/h6-7,9-17,24,27,29-32,40H,1-2,8,18-23H2,3-5H3/t27-,29+,30-,31+,32?,36?/m1/s1.

What are the key properties of (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 631.84 g/mol, XLogP of 4.72, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-(4-ethoxyphenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23783227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).