(2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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

C42H51N7O8S2 — CID 25056164

About (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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 25056164) has the molecular formula C42H51N7O8S2 and a molecular weight of 846.04 g/mol. Its IUPAC name is (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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: 25056164
• Molecular Formula: C42H51N7O8S2
• Molecular Weight: 846.04 g/mol
• Exact Mass: 845.32
• IUPAC Name: (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)N[C@]45CC4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)C(C)(C)O)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C42H51N7O8S2/c1-25(2)44-40-46-33(24-58-40)32-21-35(29-17-16-27(56-5)19-31(29)45-32)57-28-20-34(49(23-28)39(52)41(3,4)53)37(50)47-42-22-26(42)13-9-7-6-8-12-18-43-30-14-10-11-15-36(30)59(54,55)48-38(42)51/h9-11,13-17,19,21,24-26,28,34,43,53H,6-8,12,18,20,22-23H2,1-5H3,(H,44,46)(H,47,50)(H,48,51)/b13-9-/t26?,28-,34+,42-/m1/s1
• InChIKey: ZLZPSESWRTZPGZ-GAEASHSKSA-N
• XLogP: 5.23
• TPSA: 201.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.04
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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 25056164) is (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)N[C@]45CC4/C=C\CCCCCNc4ccccc4S(=O)(=O)NC5=O)N(C(=O)C(C)(C)O)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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 ZLZPSESWRTZPGZ-GAEASHSKSA-N. The full InChI is InChI=1S/C42H51N7O8S2/c1-25(2)44-40-46-33(24-58-40)32-21-35(29-17-16-27(56-5)19-31(29)45-32)57-28-20-34(49(23-28)39(52)41(3,4)53)37(50)47-42-22-26(42)13-9-7-6-8-12-18-43-30-14-10-11-15-36(30)59(54,55)48-38(42)51/h9-11,13-17,19,21,24-26,28,34,43,53H,6-8,12,18,20,22-23H2,1-5H3,(H,44,46)(H,47,50)(H,48,51)/b13-9-/t26?,28-,34+,42-/m1/s1.

What are the key properties of (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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 846.04 g/mol, XLogP of 5.23, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-(2-hydroxy-2-methylpropanoyl)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-N-[(5R,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 25056164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).