1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

C27H39N5O5 — CID 176976180

About 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane

1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (PubChem CID 176976180) has the molecular formula C27H39N5O5 and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• PubChem CID: 176976180
• Molecular Formula: C27H39N5O5
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.30
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c2ncoc12
• InChI: InChI=1S/C25H33N5O5.C2H6/c1-5-30-20(8-9-27-30)18-7-6-17(22-23(18)35-13-26-22)19(12-31)28-24(33)21-10-16(32)11-29(21)25(34)15(4)14(2)3;1-2/h6-9,13-16,19,21,31-32H,5,10-12H2,1-4H3,(H,28,33);1-2H3
• InChIKey: MMWNAXFPKFAWKM-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 133.72 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	513.64
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (CID 176976180) is 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c2ncoc12.

What is the InChIKey of 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

The InChIKey is MMWNAXFPKFAWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5.C2H6/c1-5-30-20(8-9-27-30)18-7-6-17(22-23(18)35-13-26-22)19(12-31)28-24(33)21-10-16(32)11-29(21)25(34)15(4)14(2)3;1-2/h6-9,13-16,19,21,31-32H,5,10-12H2,1-4H3,(H,28,33);1-2H3.

What are the key properties of 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane?

1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane has a molecular weight of 513.64 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylbutanoyl)-N-[1-[7-(2-ethylpyrazol-3-yl)-1,3-benzoxazol-4-yl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 176976180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).