(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide

C39H43N5O8S2 — CID 59441162

About (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide (PubChem CID 59441162) has the molecular formula C39H43N5O8S2 and a molecular weight of 773.93 g/mol. Its IUPAC name is (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 59441162
• Molecular Formula: C39H43N5O8S2
• Molecular Weight: 773.93 g/mol
• Exact Mass: 773.26
• IUPAC Name: (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC45C[C@@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(S(C)(=O)=O)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C39H43N5O8S2/c1-51-28-18-19-30-33(21-28)41-32(26-13-7-6-8-14-26)23-35(30)52-29-22-34(44(25-29)53(2,47)48)37(45)42-39-24-27(39)15-9-4-3-5-12-20-40-31-16-10-11-17-36(31)54(49,50)43-38(39)46/h6-11,13-19,21,23,27,29,34,40H,3-5,12,20,22,24-25H2,1-2H3,(H,42,45)(H,43,46)/b15-9-/t27-,29+,34-,39?/m0/s1
• InChIKey: XYJWVHGOOUYRLI-IMLIDVAASA-N
• XLogP: 4.61
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	773.93
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide (CID 59441162) is (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC45C[C@@H]4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(S(C)(=O)=O)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is XYJWVHGOOUYRLI-IMLIDVAASA-N. The full InChI is InChI=1S/C39H43N5O8S2/c1-51-28-18-19-30-33(21-28)41-32(26-13-7-6-8-14-26)23-35(30)52-29-22-34(44(25-29)53(2,47)48)37(45)42-39-24-27(39)15-9-4-3-5-12-20-40-31-16-10-11-17-36(31)54(49,50)43-38(39)46/h6-11,13-19,21,23,27,29,34,40H,3-5,12,20,22,24-25H2,1-2H3,(H,42,45)(H,43,46)/b15-9-/t27-,29+,34-,39?/m0/s1.

What are the key properties of (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 773.93 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonyl-N-[(7R,8Z)-2,2,4-trioxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59441162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).