(5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C37H47N3O4S — CID 23841831

About (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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 23841831) has the molecular formula C37H47N3O4S and a molecular weight of 629.87 g/mol. Its IUPAC name is (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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: 23841831
• Molecular Formula: C37H47N3O4S
• Molecular Weight: 629.87 g/mol
• Exact Mass: 629.33
• IUPAC Name: (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23S[C@@H]1CC3C
• InChI: InChI=1S/C37H47N3O4S/c1-6-19-38(24-28-17-10-8-11-18-28)34(42)30-29-23-27(5)37(45-29)31(30)35(43)40(21-12-9-13-22-41)33(37)36(44)39(20-7-2)32-25(3)15-14-16-26(32)4/h6-8,10-11,14-18,27,29-31,33,41H,1-2,9,12-13,19-24H2,3-5H3/t27?,29-,30+,31+,33?,37?/m1/s1
• InChIKey: OBKAIYRVFONLRL-JFKZWFACSA-N
• XLogP: 5.54
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.87
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23841831) is (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)c3c(C)cccc3C)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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 OBKAIYRVFONLRL-JFKZWFACSA-N. The full InChI is InChI=1S/C37H47N3O4S/c1-6-19-38(24-28-17-10-8-11-18-28)34(42)30-29-23-27(5)37(45-29)31(30)35(43)40(21-12-9-13-22-41)33(37)36(44)39(20-7-2)32-25(3)15-14-16-26(32)4/h6-8,10-11,14-18,27,29-31,33,41H,1-2,9,12-13,19-24H2,3-5H3/t27?,29-,30+,31+,33?,37?/m1/s1.

What are the key properties of (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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 629.87 g/mol, XLogP of 5.54, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S,7R)-6-N-benzyl-2-N-(2,6-dimethylphenyl)-3-(5-hydroxypentyl)-9-methyl-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 23841831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).