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

C31H48N6O4 — CID 176976239

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

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 176976239) has the molecular formula C31H48N6O4 and a molecular weight of 568.76 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]ethyl]-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]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 176976239
• Molecular Formula: C31H48N6O4
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.37
• IUPAC Name: 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(C)C(C)C)c(OCCN2CCN(C)CC2)c1
• InChI: InChI=1S/C31H48N6O4/c1-7-37-27(10-11-32-37)24-8-9-26(29(18-24)41-17-16-35-14-12-34(6)13-15-35)23(5)33-30(39)28-19-25(38)20-36(28)31(40)22(4)21(2)3/h8-11,18,21-23,25,28,38H,7,12-17,19-20H2,1-6H3,(H,33,39)
• InChIKey: CNJRWYVACIQUCT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 103.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-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]ethyl]-4-hydroxypyrrolidine-2-carboxamide (CID 176976239) is 1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-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]ethyl]-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]ethyl]-4-hydroxypyrrolidine-2-carboxamide is CCn1nccc1-c1ccc(C(C)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]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is CNJRWYVACIQUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N6O4/c1-7-37-27(10-11-32-37)24-8-9-26(29(18-24)41-17-16-35-14-12-34(6)13-15-35)23(5)33-30(39)28-19-25(38)20-36(28)31(40)22(4)21(2)3/h8-11,18,21-23,25,28,38H,7,12-17,19-20H2,1-6H3,(H,33,39).

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]ethyl]-4-hydroxypyrrolidine-2-carboxamide?

1-(2,3-dimethylbutanoyl)-N-[1-[4-(2-ethylpyrazol-3-yl)-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 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-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 176976239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).