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

C32H36ClN3O4S — CID 25086178

About (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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 25086178) has the molecular formula C32H36ClN3O4S and a molecular weight of 594.18 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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: 25086178
• Molecular Formula: C32H36ClN3O4S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.21
• IUPAC Name: (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)c3ccccc3Cl)C23S[C@@H]1CC3C
• InChI: InChI=1S/C32H36ClN3O4S/c1-5-16-34(4)29(38)26-25-18-20(3)32(41-25)27(26)30(39)36(24(19-37)21-12-8-7-9-13-21)28(32)31(40)35(17-6-2)23-15-11-10-14-22(23)33/h5-15,20,24-28,37H,1-2,16-19H2,3-4H3/t20?,24-,25-,26+,27+,28?,32?/m1/s1
• InChIKey: RJQBASLIODDOBO-JUUUYXMWSA-N
• XLogP: 4.57
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	4.57
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 (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25086178) is (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)c3ccccc3Cl)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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 RJQBASLIODDOBO-JUUUYXMWSA-N. The full InChI is InChI=1S/C32H36ClN3O4S/c1-5-16-34(4)29(38)26-25-18-20(3)32(41-25)27(26)30(39)36(24(19-37)21-12-8-7-9-13-21)28(32)31(40)35(17-6-2)23-15-11-10-14-22(23)33/h5-15,20,24-28,37H,1-2,16-19H2,3-4H3/t20?,24-,25-,26+,27+,28?,32?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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 594.18 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-2-N-(2-chlorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-6-N,9-dimethyl-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 25086178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).