4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

C25H33ClN4O7 — CID 137368272

About 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid

4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 137368272) has the molecular formula C25H33ClN4O7 and a molecular weight of 537.01 g/mol. Its IUPAC name is 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 137368272
• Molecular Formula: C25H33ClN4O7
• Molecular Weight: 537.01 g/mol
• Exact Mass: 536.20
• IUPAC Name: 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2nc(Cl)c(OC3CC(C(=O)O)NC3C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1
• InChI: InChI=1S/C25H33ClN4O7/c1-24(2,3)19(30-23(34)37-25(4,5)6)18(31)17-16(11-15(27-17)22(32)33)36-21-20(26)28-13-9-8-12(35-7)10-14(13)29-21/h8-10,15-17,19,27H,11H2,1-7H3,(H,30,34)(H,32,33)/t15?,16?,17?,19-/m0/s1
• InChIKey: ZVENMPDARPQUJJ-QMUDONBSSA-N
• XLogP: 3.36
• TPSA: 148.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.01
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid (CID 137368272) is 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is COc1ccc2nc(Cl)c(OC3CC(C(=O)O)NC3C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1.

What is the InChIKey of 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is ZVENMPDARPQUJJ-QMUDONBSSA-N. The full InChI is InChI=1S/C25H33ClN4O7/c1-24(2,3)19(30-23(34)37-25(4,5)6)18(31)17-16(11-15(27-17)22(32)33)36-21-20(26)28-13-9-8-12(35-7)10-14(13)29-21/h8-10,15-17,19,27H,11H2,1-7H3,(H,30,34)(H,32,33)/t15?,16?,17?,19-/m0/s1.

What are the key properties of 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid?

4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.01 g/mol, XLogP of 3.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137368272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).