tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate

C33H38N4O8S — CID 70329789

About tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 70329789) has the molecular formula C33H38N4O8S and a molecular weight of 650.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 70329789
• Molecular Formula: C33H38N4O8S
• Molecular Weight: 650.75 g/mol
• Exact Mass: 650.24
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C33H38N4O8S/c1-8-19-15-33(19,30(40)43-7)36-29(39)26-13-21(16-37(26)31(41)45-32(3,4)5)44-27-14-24(25-17-46-28(35-25)11-18(2)38)34-23-12-20(42-6)9-10-22(23)27/h8-10,12,14,17,19,21,26H,1,11,13,15-16H2,2-7H3,(H,36,39)/t19?,21-,26+,33-/m1/s1
• InChIKey: ABFYEOKTVLFVHH-JLNGAJCOSA-N
• XLogP: 4.49
• TPSA: 146.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.75
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
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)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 70329789) is tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate is C=CC1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(CC(C)=O)n3)nc3cc(OC)ccc23)CN1C(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is ABFYEOKTVLFVHH-JLNGAJCOSA-N. The full InChI is InChI=1S/C33H38N4O8S/c1-8-19-15-33(19,30(40)43-7)36-29(39)26-13-21(16-37(26)31(41)45-32(3,4)5)44-27-14-24(25-17-46-28(35-25)11-18(2)38)34-23-12-20(42-6)9-10-22(23)27/h8-10,12,14,17,19,21,26H,1,11,13,15-16H2,2-7H3,(H,36,39)/t19?,21-,26+,33-/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 650.75 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-[7-methoxy-2-[2-(2-oxopropyl)-1,3-thiazol-4-yl]quinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 70329789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).