(2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal

C35H42N4O5 — CID 143545958

About (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal

(2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal (PubChem CID 143545958) has the molecular formula C35H42N4O5 and a molecular weight of 598.74 g/mol. Its IUPAC name is (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal.

Molecular Properties

• Compound Name: (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal
• PubChem CID: 143545958
• Molecular Formula: C35H42N4O5
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.32
• IUPAC Name: (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal
• SMILES: O=C[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1
• InChI: InChI=1S/C35H42N4O5/c40-24-29(17-19-32(41)37-22-20-36(21-23-37)28-14-8-3-9-15-28)38-30(18-16-26-10-4-1-5-11-26)33(34(38)42)39-31(25-44-35(39)43)27-12-6-2-7-13-27/h1-2,4-7,10-13,16,18,24,28-31,33H,3,8-9,14-15,17,19-23,25H2/b18-16+/t29-,30?,31?,33?/m0/s1
• InChIKey: YPPPMFBIMHLSAJ-HKISVWOISA-N
• XLogP: 4.30
• TPSA: 90.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal?

The IUPAC name of (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal (CID 143545958) is (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal.

What is the SMILES notation for (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal?

The canonical SMILES for (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal is O=C[C@H](CCC(=O)N1CCN(C2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1/C=C/c1ccccc1.

What is the InChIKey of (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal?

The InChIKey is YPPPMFBIMHLSAJ-HKISVWOISA-N. The full InChI is InChI=1S/C35H42N4O5/c40-24-29(17-19-32(41)37-22-20-36(21-23-37)28-14-8-3-9-15-28)38-30(18-16-26-10-4-1-5-11-26)33(34(38)42)39-31(25-44-35(39)43)27-12-6-2-7-13-27/h1-2,4-7,10-13,16,18,24,28-31,33H,3,8-9,14-15,17,19-23,25H2/b18-16+/t29-,30?,31?,33?/m0/s1.

What are the key properties of (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal?

(2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal has a molecular weight of 598.74 g/mol, XLogP of 4.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(4-cyclohexylpiperazin-1-yl)-5-oxo-2-[2-oxo-3-(2-oxo-4-phenyl-1,3-oxazolidin-3-yl)-4-[(E)-2-phenylethenyl]azetidin-1-yl]pentanal is sourced from PubChem (CID 143545958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).