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

C31H49N5O5 — CID 176976376

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

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (PubChem CID 176976376) has the molecular formula C31H49N5O5 and a molecular weight of 571.76 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• PubChem CID: 176976376
• Molecular Formula: C31H49N5O5
• Molecular Weight: 571.76 g/mol
• Exact Mass: 571.37
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane
• SMILES: CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OC2CCNCC2)c1
• InChI: InChI=1S/C29H43N5O5.C2H6/c1-5-34-25(10-13-31-34)20-6-7-23(27(14-20)39-22-8-11-30-12-9-22)24(17-35)32-28(37)26-15-21(36)16-33(26)29(38)19(4)18(2)3;1-2/h6-7,10,13-14,18-19,21-22,24,26,30,35-36H,5,8-9,11-12,15-17H2,1-4H3,(H,32,37);1-2H3
• InChIKey: HFGRVBRABCOWHJ-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 128.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.76
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane (CID 176976376) is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane.

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

The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OC2CCNCC2)c1.

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

The InChIKey is HFGRVBRABCOWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O5.C2H6/c1-5-34-25(10-13-31-34)20-6-7-23(27(14-20)39-22-8-11-30-12-9-22)24(17-35)32-28(37)26-15-21(36)16-33(26)29(38)19(4)18(2)3;1-2/h6-7,10,13-14,18-19,21-22,24,26,30,35-36H,5,8-9,11-12,15-17H2,1-4H3,(H,32,37);1-2H3.

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

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane has a molecular weight of 571.76 g/mol, XLogP of 3.13, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-piperidin-4-yloxyphenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide;ethane is sourced from PubChem (CID 176976376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).