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;ethane

C33H54N6O5 — CID 176976108

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;ethane

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;ethane (PubChem CID 176976108) has the molecular formula C33H54N6O5 and a molecular weight of 614.83 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;ethane.

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;ethane
• PubChem CID: 176976108
• Molecular Formula: C33H54N6O5
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.42
• 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;ethane
• SMILES: CC.CCn1nccc1-c1ccc(C(CO)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C31H48N6O5.C2H6/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;1-2/h7-10,17,21-22,24,26,28,38-39H,6,11-16,18-20H2,1-5H3,(H,33,40);1-2H3
• InChIKey: JLSNIPHXNJQLSQ-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 123.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	2.63
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;ethane?

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;ethane (CID 176976108) 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;ethane.

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;ethane?

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;ethane is CC.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;ethane?

The InChIKey is JLSNIPHXNJQLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O5.C2H6/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;1-2/h7-10,17,21-22,24,26,28,38-39H,6,11-16,18-20H2,1-5H3,(H,33,40);1-2H3.

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;ethane?

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;ethane has a molecular weight of 614.83 g/mol, XLogP of 2.63, 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;ethane is sourced from PubChem (CID 176976108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).