(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C32H44N4O5S — CID 25075671

About (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25075671) has the molecular formula C32H44N4O5S and a molecular weight of 596.79 g/mol. Its IUPAC name is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25075671
• Molecular Formula: C32H44N4O5S
• Molecular Weight: 596.79 g/mol
• Exact Mass: 596.30
• IUPAC Name: (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C
• InChI: InChI=1S/C32H44N4O5S/c1-5-12-33(4)29(38)26-25-20-22(3)32(42-25)27(26)30(39)36(24(21-37)23-10-8-7-9-11-23)28(32)31(40)35(13-6-2)15-14-34-16-18-41-19-17-34/h5-11,22,24-28,37H,1-2,12-21H2,3-4H3/t22?,24-,25-,26+,27+,28?,32?/m1/s1
• InChIKey: GAGXMQWNHRGYHY-KLTVOKQTSA-N
• XLogP: 2.05
• TPSA: 93.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.79
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25075671) is (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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)C(=O)[C@@H]1[C@H]2C(=O)N([C@H](CO)c3ccccc3)C(C(=O)N(CC=C)CCN3CCOCC3)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

The InChIKey is GAGXMQWNHRGYHY-KLTVOKQTSA-N. The full InChI is InChI=1S/C32H44N4O5S/c1-5-12-33(4)29(38)26-25-20-22(3)32(42-25)27(26)30(39)36(24(21-37)23-10-8-7-9-11-23)28(32)31(40)35(13-6-2)15-14-34-16-18-41-19-17-34/h5-11,22,24-28,37H,1-2,12-21H2,3-4H3/t22?,24-,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?

(5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 596.79 g/mol, XLogP of 2.05, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-2-N-(2-morpholin-4-ylethyl)-4-oxo-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 25075671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).