N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide

C28H32F2N6O5 — CID 141232646

About N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide

N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide (PubChem CID 141232646) has the molecular formula C28H32F2N6O5 and a molecular weight of 570.60 g/mol. Its IUPAC name is N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide
• PubChem CID: 141232646
• Molecular Formula: C28H32F2N6O5
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.24
• IUPAC Name: N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide
• SMILES: CC(=O)N(NCc1cccc(F)c1F)[C@@H](CCC(=O)N1CCNCC1)CON(C=O)c1cc(-c2ccccc2)on1
• InChI: InChI=1S/C28H32F2N6O5/c1-20(38)36(32-17-22-8-5-9-24(29)28(22)30)23(10-11-27(39)34-14-12-31-13-15-34)18-40-35(19-37)26-16-25(41-33-26)21-6-3-2-4-7-21/h2-9,16,19,23,31-32H,10-15,17-18H2,1H3/t23-/m0/s1
• InChIKey: ROWRKOIPPAKCFZ-QHCPKHFHSA-N
• XLogP: 2.65
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide?

The IUPAC name of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide (CID 141232646) is N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide.

What is the SMILES notation for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide?

The canonical SMILES for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide is CC(=O)N(NCc1cccc(F)c1F)[C@@H](CCC(=O)N1CCNCC1)CON(C=O)c1cc(-c2ccccc2)on1.

What is the InChIKey of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide?

The InChIKey is ROWRKOIPPAKCFZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32F2N6O5/c1-20(38)36(32-17-22-8-5-9-24(29)28(22)30)23(10-11-27(39)34-14-12-31-13-15-34)18-40-35(19-37)26-16-25(41-33-26)21-6-3-2-4-7-21/h2-9,16,19,23,31-32H,10-15,17-18H2,1H3/t23-/m0/s1.

What are the key properties of N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide?

N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide has a molecular weight of 570.60 g/mol, XLogP of 2.65, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[acetyl-[(2,3-difluorophenyl)methylamino]amino]-5-oxo-5-piperazin-1-ylpentoxy]-N-(5-phenyl-1,2-oxazol-3-yl)formamide is sourced from PubChem (CID 141232646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).