(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide

C41H43N5O8S — CID 173295548

About (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide (PubChem CID 173295548) has the molecular formula C41H43N5O8S and a molecular weight of 765.89 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide
• PubChem CID: 173295548
• Molecular Formula: C41H43N5O8S
• Molecular Weight: 765.89 g/mol
• Exact Mass: 765.28
• IUPAC Name: (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4/C=C/CCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C41H43N5O8S/c1-26(47)46-25-30(54-36-23-33(27-13-7-6-8-14-27)42-34-21-29(53-2)19-20-31(34)36)22-35(46)39(49)44-41-24-28(41)15-9-4-3-5-10-18-38(48)43-32-16-11-12-17-37(32)55(51,52)45-40(41)50/h6-9,11-17,19-21,23,28,30,35H,3-5,10,18,22,24-25H2,1-2H3,(H,43,48)(H,44,49)(H,45,50)/b15-9+/t28-,30+,35-,41+/m0/s1
• InChIKey: WGANWKWKUOFSDZ-ACXFEXOGSA-N
• XLogP: 5.12
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.89
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide (CID 173295548) is (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4/C=C/CCCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(C)=O)C3)cc(-c3ccccc3)nc2c1.

What is the InChIKey of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide?

The InChIKey is WGANWKWKUOFSDZ-ACXFEXOGSA-N. The full InChI is InChI=1S/C41H43N5O8S/c1-26(47)46-25-30(54-36-23-33(27-13-7-6-8-14-27)42-34-21-29(53-2)19-20-31(34)36)22-35(46)39(49)44-41-24-28(41)15-9-4-3-5-10-18-38(48)43-32-16-11-12-17-37(32)55(51,52)45-40(41)50/h6-9,11-17,19-21,23,28,30,35H,3-5,10,18,22,24-25H2,1-2H3,(H,43,48)(H,44,49)(H,45,50)/b15-9+/t28-,30+,35-,41+/m0/s1.

What are the key properties of (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide?

(2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide has a molecular weight of 765.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-acetyl-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-N-[(5R,7R,8E)-2,2,4,15-tetraoxo-2λ6-thia-3,16-diazatricyclo[15.4.0.05,7]henicosa-1(21),8,17,19-tetraen-5-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 173295548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).