cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate

C31H43N3O4 — CID 123438550

About cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate

cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate (PubChem CID 123438550) has the molecular formula C31H43N3O4 and a molecular weight of 521.70 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate.

Molecular Properties

• Compound Name: cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
• PubChem CID: 123438550
• Molecular Formula: C31H43N3O4
• Molecular Weight: 521.70 g/mol
• Exact Mass: 521.33
• IUPAC Name: cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate
• SMILES: O=C(CCc1ccc(CNCc2ccc(CN[C@H](C(=O)OC3CCCC3)C3CCCCC3)cc2)cc1)NO
• InChI: InChI=1S/C31H43N3O4/c35-29(34-37)19-18-23-10-12-24(13-11-23)20-32-21-25-14-16-26(17-15-25)22-33-30(27-6-2-1-3-7-27)31(36)38-28-8-4-5-9-28/h10-17,27-28,30,32-33,37H,1-9,18-22H2,(H,34,35)/t30-/m0/s1
• InChIKey: NQPJGQIJRFAXEZ-PMERELPUSA-N
• XLogP: 4.94
• TPSA: 99.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.70
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate?

The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate (CID 123438550) is cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate.

What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate?

The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate is O=C(CCc1ccc(CNCc2ccc(CN[C@H](C(=O)OC3CCCC3)C3CCCCC3)cc2)cc1)NO.

What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate?

The InChIKey is NQPJGQIJRFAXEZ-PMERELPUSA-N. The full InChI is InChI=1S/C31H43N3O4/c35-29(34-37)19-18-23-10-12-24(13-11-23)20-32-21-25-14-16-26(17-15-25)22-33-30(27-6-2-1-3-7-27)31(36)38-28-8-4-5-9-28/h10-17,27-28,30,32-33,37H,1-9,18-22H2,(H,34,35)/t30-/m0/s1.

What are the key properties of cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate?

cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate has a molecular weight of 521.70 g/mol, XLogP of 4.94, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl (2S)-2-cyclohexyl-2-[[4-[[[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]methylamino]methyl]phenyl]methylamino]acetate is sourced from PubChem (CID 123438550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).