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

C38H40ClN3O4S — CID 25092161

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

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 25092161) has the molecular formula C38H40ClN3O4S and a molecular weight of 670.28 g/mol. Its IUPAC name is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
• PubChem CID: 25092161
• Molecular Formula: C38H40ClN3O4S
• Molecular Weight: 670.28 g/mol
• Exact Mass: 669.24
• IUPAC Name: (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccccc1
• InChI: InChI=1S/C38H40ClN3O4S/c1-5-20-40(27-17-11-8-12-18-27)35(44)31-30-22-25(4)38(47-30)32(31)36(45)42(29(23-43)26-15-9-7-10-16-26)34(38)37(46)41(21-6-2)33-24(3)14-13-19-28(33)39/h5-19,25,29-32,34,43H,1-2,20-23H2,3-4H3/t25?,29-,30+,31-,32+,34?,38?/m1/s1
• InChIKey: VIKDBCJHGZDFAL-GNLSQMQYSA-N
• XLogP: 6.46
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	6.46
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,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25092161) is (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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]2CC(C)C3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@H](CO)c2ccccc2)C(=O)[C@H]13)c1ccccc1.

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

The InChIKey is VIKDBCJHGZDFAL-GNLSQMQYSA-N. The full InChI is InChI=1S/C38H40ClN3O4S/c1-5-20-40(27-17-11-8-12-18-27)35(44)31-30-22-25(4)38(47-30)32(31)36(45)42(29(23-43)26-15-9-7-10-16-26)34(38)37(46)41(21-6-2)33-24(3)14-13-19-28(33)39/h5-19,25,29-32,34,43H,1-2,20-23H2,3-4H3/t25?,29-,30+,31-,32+,34?,38?/m1/s1.

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

(5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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 670.28 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-9-methyl-4-oxo-6-N-phenyl-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 25092161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).