(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

C25H28N4O6S — CID 68817241

About (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid

(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (PubChem CID 68817241) has the molecular formula C25H28N4O6S and a molecular weight of 512.59 g/mol. Its IUPAC name is (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
• PubChem CID: 68817241
• Molecular Formula: C25H28N4O6S
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.17
• IUPAC Name: (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid
• SMILES: CCNC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@H](C(=O)O)C1
• InChI: InChI=1S/C25H28N4O6S/c1-3-26-25(32)29-13-21(24(30)31)23(14-29)28-36(33,34)19-10-8-18(9-11-19)35-15-17-12-16(2)27-22-7-5-4-6-20(17)22/h4-12,21,23,28H,3,13-15H2,1-2H3,(H,26,32)(H,30,31)/t21-,23+/m1/s1
• InChIKey: JMWUUPSYELIRSP-GGAORHGYSA-N
• XLogP: 2.52
• TPSA: 137.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid (CID 68817241) is (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is CCNC(=O)N1C[C@H](NS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@H](C(=O)O)C1.

What is the InChIKey of (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?

The InChIKey is JMWUUPSYELIRSP-GGAORHGYSA-N. The full InChI is InChI=1S/C25H28N4O6S/c1-3-26-25(32)29-13-21(24(30)31)23(14-29)28-36(33,34)19-10-8-18(9-11-19)35-15-17-12-16(2)27-22-7-5-4-6-20(17)22/h4-12,21,23,28H,3,13-15H2,1-2H3,(H,26,32)(H,30,31)/t21-,23+/m1/s1.

What are the key properties of (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid?

(3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid has a molecular weight of 512.59 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R)-1-(ethylcarbamoyl)-4-[[4-[(2-methylquinolin-4-yl)methoxy]phenyl]sulfonylamino]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 68817241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).