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

C38H40ClN3O4S — CID 25083451

About (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-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-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 25083451) has the molecular formula C38H40ClN3O4S and a molecular weight of 670.28 g/mol. Its IUPAC name is (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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: 25083451
• Molecular Formula: C38H40ClN3O4S
• Molecular Weight: 670.28 g/mol
• Exact Mass: 669.24
• IUPAC Name: (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@H](CO)c2ccccc2)C(=O)[C@H]13
• InChI: InChI=1S/C38H40ClN3O4S/c1-4-21-40(23-26-14-8-6-9-15-26)35(44)31-30-19-20-38(47-30)32(31)36(45)42(29(24-43)27-16-10-7-11-17-27)34(38)37(46)41(22-5-2)33-25(3)13-12-18-28(33)39/h4-18,29-32,34,43H,1-2,19-24H2,3H3/t29-,30+,31-,32+,34?,38?/m1/s1
• InChIKey: DUQZZBLVNXXFOL-PAJMBFQYSA-N
• XLogP: 6.21
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.28
LogP ≤ 5	6.21
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)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 25083451) is (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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(Cc1ccccc1)C(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2c(C)cccc2Cl)N([C@H](CO)c2ccccc2)C(=O)[C@H]13.

What is the InChIKey of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 DUQZZBLVNXXFOL-PAJMBFQYSA-N. The full InChI is InChI=1S/C38H40ClN3O4S/c1-4-21-40(23-26-14-8-6-9-15-26)35(44)31-30-19-20-38(47-30)32(31)36(45)42(29(24-43)27-16-10-7-11-17-27)34(38)37(46)41(22-5-2)33-25(3)13-12-18-28(33)39/h4-18,29-32,34,43H,1-2,19-24H2,3H3/t29-,30+,31-,32+,34?,38?/m1/s1.

What are the key properties of (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-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-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 670.28 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6R,7S)-6-N-benzyl-2-N-(2-chloro-6-methylphenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-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 25083451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).