2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride

C30H43ClF2N4O3 — CID 57487573

About 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride

2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride (PubChem CID 57487573) has the molecular formula C30H43ClF2N4O3 and a molecular weight of 581.15 g/mol. Its IUPAC name is 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride.

Molecular Properties

• Compound Name: 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride
• PubChem CID: 57487573
• Molecular Formula: C30H43ClF2N4O3
• Molecular Weight: 581.15 g/mol
• Exact Mass: 580.30
• IUPAC Name: 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride
• SMILES: CCCCN1CCN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)[C@@H](C)C1=O.Cl
• InChI: InChI=1S/C30H42F2N4O3.ClH/c1-4-6-10-35-11-12-36(21(3)30(35)39)20-29(38)34-27(16-24-14-25(31)17-26(32)15-24)28(37)19-33-18-23-9-7-8-22(5-2)13-23;/h7-9,13-15,17,21,27-28,33,37H,4-6,10-12,16,18-20H2,1-3H3,(H,34,38);1H/t21-,27-,28-;/m0./s1
• InChIKey: IDNDMDBZPZVXNZ-IFMVTMBQSA-N
• XLogP: 3.46
• TPSA: 84.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.15
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride?

The IUPAC name of 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride (CID 57487573) is 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride.

What is the SMILES notation for 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride?

The canonical SMILES for 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride is CCCCN1CCN(CC(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)CNCc2cccc(CC)c2)[C@@H](C)C1=O.Cl.

What is the InChIKey of 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride?

The InChIKey is IDNDMDBZPZVXNZ-IFMVTMBQSA-N. The full InChI is InChI=1S/C30H42F2N4O3.ClH/c1-4-6-10-35-11-12-36(21(3)30(35)39)20-29(38)34-27(16-24-14-25(31)17-26(32)15-24)28(37)19-33-18-23-9-7-8-22(5-2)13-23;/h7-9,13-15,17,21,27-28,33,37H,4-6,10-12,16,18-20H2,1-3H3,(H,34,38);1H/t21-,27-,28-;/m0./s1.

What are the key properties of 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride?

2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride has a molecular weight of 581.15 g/mol, XLogP of 3.46, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-butyl-2-methyl-3-oxopiperazin-1-yl]-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide;hydrochloride is sourced from PubChem (CID 57487573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).