(5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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

C31H43N3O4S — CID 23813189

About (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23813189) has the molecular formula C31H43N3O4S and a molecular weight of 553.77 g/mol. Its IUPAC name is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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: 23813189
• Molecular Formula: C31H43N3O4S
• Molecular Weight: 553.77 g/mol
• Exact Mass: 553.30
• IUPAC Name: (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23S[C@@H]1CC3C
• InChI: InChI=1S/C31H43N3O4S/c1-7-14-32(6)28(36)25-24-19-22(5)31(39-24)26(25)29(37)34(16-10-9-11-17-35)27(31)30(38)33(15-8-2)23-18-20(3)12-13-21(23)4/h7-8,12-13,18,22,24-27,35H,1-2,9-11,14-17,19H2,3-6H3/t22?,24-,25+,26+,27?,31?/m1/s1
• InChIKey: JXEBSVRZWMKAJM-UKNNREQMSA-N
• XLogP: 3.97
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.77
LogP ≤ 5	3.97
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)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23813189) is (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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(CCCCCO)C(C(=O)N(CC=C)c3cc(C)ccc3C)C23S[C@@H]1CC3C.

What is the InChIKey of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 JXEBSVRZWMKAJM-UKNNREQMSA-N. The full InChI is InChI=1S/C31H43N3O4S/c1-7-14-32(6)28(36)25-24-19-22(5)31(39-24)26(25)29(37)34(16-10-9-11-17-35)27(31)30(38)33(15-8-2)23-18-20(3)12-13-21(23)4/h7-8,12-13,18,22,24-27,35H,1-2,9-11,14-17,19H2,3-6H3/t22?,24-,25+,26+,27?,31?/m1/s1.

What are the key properties of (5S,6S,7R)-2-N-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 553.77 g/mol, XLogP of 3.97, 12 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-(2,5-dimethylphenyl)-3-(5-hydroxypentyl)-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 23813189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).