N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide

C32H44N6O5 — CID 44529666

About N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide

N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide (PubChem CID 44529666) has the molecular formula C32H44N6O5 and a molecular weight of 592.74 g/mol. Its IUPAC name is N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• PubChem CID: 44529666
• Molecular Formula: C32H44N6O5
• Molecular Weight: 592.74 g/mol
• Exact Mass: 592.34
• IUPAC Name: N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide
• SMILES: CC(C)C[C@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H](/C=N/N1CCNC1=O)CCc1ccccc1
• InChI: InChI=1S/C32H44N6O5/c1-24(2)22-29(36-30(39)26-9-12-28(13-10-26)43-21-18-37-16-19-42-20-17-37)31(40)35-27(11-8-25-6-4-3-5-7-25)23-34-38-15-14-33-32(38)41/h3-7,9-10,12-13,23-24,27,29H,8,11,14-22H2,1-2H3,(H,33,41)(H,35,40)(H,36,39)/b34-23+/t27-,29-/m0/s1
• InChIKey: ONTWDMYHWXVCHK-HMRYJIOJSA-N
• XLogP: 2.67
• TPSA: 124.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.74
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The IUPAC name of N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide (CID 44529666) is N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide.

What is the SMILES notation for N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The canonical SMILES for N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide is CC(C)C[C@H](NC(=O)c1ccc(OCCN2CCOCC2)cc1)C(=O)N[C@H](/C=N/N1CCNC1=O)CCc1ccccc1.

What is the InChIKey of N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

The InChIKey is ONTWDMYHWXVCHK-HMRYJIOJSA-N. The full InChI is InChI=1S/C32H44N6O5/c1-24(2)22-29(36-30(39)26-9-12-28(13-10-26)43-21-18-37-16-19-42-20-17-37)31(40)35-27(11-8-25-6-4-3-5-7-25)23-34-38-15-14-33-32(38)41/h3-7,9-10,12-13,23-24,27,29H,8,11,14-22H2,1-2H3,(H,33,41)(H,35,40)(H,36,39)/b34-23+/t27-,29-/m0/s1.

What are the key properties of N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide?

N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide has a molecular weight of 592.74 g/mol, XLogP of 2.67, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-4-methyl-1-oxo-1-[[(1E,2S)-1-(2-oxoimidazolidin-1-yl)imino-4-phenylbutan-2-yl]amino]pentan-2-yl]-4-(2-morpholin-4-ylethoxy)benzamide is sourced from PubChem (CID 44529666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).