tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate

C30H35N5O5S — CID 58680694

About tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 58680694) has the molecular formula C30H35N5O5S and a molecular weight of 577.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 58680694
• Molecular Formula: C30H35N5O5S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.24
• IUPAC Name: tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(N)n3)nc3cc(C)ccc23)CN1C(=O)OC(C)(C)C)C(C)=O
• InChI: InChI=1S/C30H35N5O5S/c1-7-18-13-30(18,17(3)36)34-26(37)24-11-19(14-35(24)28(38)40-29(4,5)6)39-25-12-22(23-15-41-27(31)33-23)32-21-10-16(2)8-9-20(21)25/h7-10,12,15,18-19,24H,1,11,13-14H2,2-6H3,(H2,31,33)(H,34,37)/t18-,19-,24+,30+/m1/s1
• InChIKey: UKWYQKOHSGHQIL-UFBLVPSZSA-N
• XLogP: 4.66
• TPSA: 136.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
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 tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate (CID 58680694) is tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(N)n3)nc3cc(C)ccc23)CN1C(=O)OC(C)(C)C)C(C)=O.

What is the InChIKey of tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is UKWYQKOHSGHQIL-UFBLVPSZSA-N. The full InChI is InChI=1S/C30H35N5O5S/c1-7-18-13-30(18,17(3)36)34-26(37)24-11-19(14-35(24)28(38)40-29(4,5)6)39-25-12-22(23-15-41-27(31)33-23)32-21-10-16(2)8-9-20(21)25/h7-10,12,15,18-19,24H,1,11,13-14H2,2-6H3,(H2,31,33)(H,34,37)/t18-,19-,24+,30+/m1/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 577.71 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[(1R,2S)-1-acetyl-2-ethenylcyclopropyl]carbamoyl]-4-[2-(2-amino-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58680694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).