tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C32H37N5O8S — CID 59809239

About tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 59809239) has the molecular formula C32H37N5O8S and a molecular weight of 651.74 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 59809239
• Molecular Formula: C32H37N5O8S
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.24
• IUPAC Name: tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C32H37N5O8S/c1-8-18-14-32(18,28(40)43-7)36-27(39)25-12-20(15-37(25)30(41)45-31(3,4)5)44-26-13-23(24-16-46-29(35-24)33-17(2)38)34-22-11-19(42-6)9-10-21(22)26/h8-11,13,16,18,20,25H,1,12,14-15H2,2-7H3,(H,36,39)(H,33,35,38)/t18-,20+,25-,32+/m0/s1
• InChIKey: WSVBPKWPWCXUOW-OIXFUXJRSA-N
• XLogP: 4.32
• TPSA: 158.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 59809239) is tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is WSVBPKWPWCXUOW-OIXFUXJRSA-N. The full InChI is InChI=1S/C32H37N5O8S/c1-8-18-14-32(18,28(40)43-7)36-27(39)25-12-20(15-37(25)30(41)45-31(3,4)5)44-26-13-23(24-16-46-29(35-24)33-17(2)38)34-22-11-19(42-6)9-10-21(22)26/h8-11,13,16,18,20,25H,1,12,14-15H2,2-7H3,(H,36,39)(H,33,35,38)/t18-,20+,25-,32+/m0/s1.

What are the key properties of tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 651.74 g/mol, XLogP of 4.32, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methoxyquinolin-4-yl]oxy-2-[[(1R,2R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59809239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).