tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate

C43H51N7O9S2 — CID 59440975

About tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59440975) has the molecular formula C43H51N7O9S2 and a molecular weight of 874.05 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59440975
• Molecular Formula: C43H51N7O9S2
• Molecular Weight: 874.05 g/mol
• Exact Mass: 873.32
• IUPAC Name: tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4/C=C\CCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(=O)OC(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1
• InChI: InChI=1S/C43H51N7O9S2/c1-25(2)44-40-47-33(24-60-40)32-21-35(29-18-17-27(57-6)19-31(29)45-32)58-28-20-34(50(23-28)41(54)59-42(3,4)5)38(52)48-43-22-26(43)13-9-7-8-10-16-37(51)46-30-14-11-12-15-36(30)61(55,56)49-39(43)53/h9,11-15,17-19,21,24-26,28,34H,7-8,10,16,20,22-23H2,1-6H3,(H,44,47)(H,46,51)(H,48,52)(H,49,53)/b13-9-/t26-,28+,34-,43+/m0/s1
• InChIKey: HIHBSPXWBIDQPQ-YXBJKBBHSA-N
• XLogP: 6.39
• TPSA: 207.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.05
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
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 tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 59440975) is tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)N[C@]45C[C@@H]4/C=C\CCCCC(=O)Nc4ccccc4S(=O)(=O)NC5=O)N(C(=O)OC(C)(C)C)C3)cc(-c3csc(NC(C)C)n3)nc2c1.

What is the InChIKey of tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is HIHBSPXWBIDQPQ-YXBJKBBHSA-N. The full InChI is InChI=1S/C43H51N7O9S2/c1-25(2)44-40-47-33(24-60-40)32-21-35(29-18-17-27(57-6)19-31(29)45-32)58-28-20-34(50(23-28)41(54)59-42(3,4)5)38(52)48-43-22-26(43)13-9-7-8-10-16-37(51)46-30-14-11-12-15-36(30)61(55,56)49-39(43)53/h9,11-15,17-19,21,24-26,28,34H,7-8,10,16,20,22-23H2,1-6H3,(H,44,47)(H,46,51)(H,48,52)(H,49,53)/b13-9-/t26-,28+,34-,43+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 874.05 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2-[[(5R,7R,8Z)-2,2,4,14-tetraoxo-2λ6-thia-3,15-diazatricyclo[14.4.0.05,7]icosa-1(20),8,16,18-tetraen-5-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59440975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).