cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C31H42N2O5 — CID 159925279

About cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 159925279) has the molecular formula C31H42N2O5 and a molecular weight of 522.69 g/mol. Its IUPAC name is cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• PubChem CID: 159925279
• Molecular Formula: C31H42N2O5
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.31
• IUPAC Name: cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
• SMILES: CC(C)(C)OC[C@H](NCc1ccc(CCCc2ccc(/C=C/C(=O)NO)cc2)cc1)C(=O)OC1CCCC1
• InChI: InChI=1S/C31H42N2O5/c1-31(2,3)37-22-28(30(35)38-27-9-4-5-10-27)32-21-26-17-15-24(16-18-26)8-6-7-23-11-13-25(14-12-23)19-20-29(34)33-36/h11-20,27-28,32,36H,4-10,21-22H2,1-3H3,(H,33,34)/b20-19+/t28-/m0/s1
• InChIKey: CEYCHCAAKWXMOQ-PDRZGFNUSA-N
• XLogP: 5.14
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The IUPAC name of cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 159925279) is cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

What is the SMILES notation for cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The canonical SMILES for cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(C)(C)OC[C@H](NCc1ccc(CCCc2ccc(/C=C/C(=O)NO)cc2)cc1)C(=O)OC1CCCC1.

What is the InChIKey of cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

The InChIKey is CEYCHCAAKWXMOQ-PDRZGFNUSA-N. The full InChI is InChI=1S/C31H42N2O5/c1-31(2,3)37-22-28(30(35)38-27-9-4-5-10-27)32-21-26-17-15-24(16-18-26)8-6-7-23-11-13-25(14-12-23)19-20-29(34)33-36/h11-20,27-28,32,36H,4-10,21-22H2,1-3H3,(H,33,34)/b20-19+/t28-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?

cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 522.69 g/mol, XLogP of 5.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-[[4-[3-[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]propyl]phenyl]methylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 159925279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).