(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

C27H29N5O4S — CID 59044915

About (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide

(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (PubChem CID 59044915) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• PubChem CID: 59044915
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(C)ccc23)CN1)C(C)=O
• InChI: InChI=1S/C27H29N5O4S/c1-5-17-11-27(17,15(3)33)32-25(35)22-9-18(12-28-22)36-24-10-21(23-13-37-26(31-23)29-16(4)34)30-20-8-14(2)6-7-19(20)24/h5-8,10,13,17-18,22,28H,1,9,11-12H2,2-4H3,(H,32,35)(H,29,31,34)/t17-,18+,22-,27-/m0/s1
• InChIKey: YALFJBBAVFLXTG-QHBRNCKPSA-N
• XLogP: 3.38
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide (CID 59044915) is (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is C=C[C@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3csc(NC(C)=O)n3)nc3cc(C)ccc23)CN1)C(C)=O.

What is the InChIKey of (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

The InChIKey is YALFJBBAVFLXTG-QHBRNCKPSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-5-17-11-27(17,15(3)33)32-25(35)22-9-18(12-28-22)36-24-10-21(23-13-37-26(31-23)29-16(4)34)30-20-8-14(2)6-7-19(20)24/h5-8,10,13,17-18,22,28H,1,9,11-12H2,2-4H3,(H,32,35)(H,29,31,34)/t17-,18+,22-,27-/m0/s1.

What are the key properties of (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 3.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-[2-(2-acetamido-1,3-thiazol-4-yl)-7-methylquinolin-4-yl]oxy-N-[(1R,2R)-1-acetyl-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59044915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).