5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid

C26H36N4O7 — CID 137368076

About 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid

5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 137368076) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid
• PubChem CID: 137368076
• Molecular Formula: C26H36N4O7
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.26
• IUPAC Name: 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid
• SMILES: COc1ccc2nc(C)c(OC3CC(C(=O)O)NC3C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)nc2c1
• InChI: InChI=1S/C26H36N4O7/c1-13-22(29-16-11-14(35-8)9-10-15(16)27-13)36-18-12-17(23(32)33)28-19(18)20(31)21(25(2,3)4)30-24(34)37-26(5,6)7/h9-11,17-19,21,28H,12H2,1-8H3,(H,30,34)(H,32,33)/t17?,18?,19?,21-/m0/s1
• InChIKey: UIFINPSTUKJJEE-GJFGYCNFSA-N
• XLogP: 3.02
• 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	516.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid?

The IUPAC name of 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid (CID 137368076) is 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid.

What is the SMILES notation for 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid?

The canonical SMILES for 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid is COc1ccc2nc(C)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 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid?

The InChIKey is UIFINPSTUKJJEE-GJFGYCNFSA-N. The full InChI is InChI=1S/C26H36N4O7/c1-13-22(29-16-11-14(35-8)9-10-15(16)27-13)36-18-12-17(23(32)33)28-19(18)20(31)21(25(2,3)4)30-24(34)37-26(5,6)7/h9-11,17-19,21,28H,12H2,1-8H3,(H,30,34)(H,32,33)/t17?,18?,19?,21-/m0/s1.

What are the key properties of 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid?

5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 516.60 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(7-methoxy-3-methylquinoxalin-2-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 137368076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).