1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

C31H48N6O5 — CID 176976109

About 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976109) has the molecular formula C31H48N6O5 and a molecular weight of 584.76 g/mol. Its IUPAC name is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976109
• Molecular Formula: C31H48N6O5
• Molecular Weight: 584.76 g/mol
• Exact Mass: 584.37
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C31H48N6O5/c1-6-37-27(9-10-32-37)23-7-8-25(29(17-23)42-16-15-35-13-11-34(5)12-14-35)26(20-38)33-30(40)28-18-24(39)19-36(28)31(41)22(4)21(2)3/h7-10,17,21-22,24,26,28,38-39H,6,11-16,18-20H2,1-5H3,(H,33,40)
• InChIKey: JYJVGEUUXXFTCV-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.76
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976109) is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OCCN2CCN(C)CC2)c1.

What is the InChIKey of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JYJVGEUUXXFTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O5/c1-6-37-27(9-10-32-37)23-7-8-25(29(17-23)42-16-15-35-13-11-34(5)12-14-35)26(20-38)33-30(40)28-18-24(39)19-36(28)31(41)22(4)21(2)3/h7-10,17,21-22,24,26,28,38-39H,6,11-16,18-20H2,1-5H3,(H,33,40).

What are the key properties of 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide?

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 584.76 g/mol, XLogP of 1.60, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-2-hydroxyethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).