1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea

C26H36IN7O4S — CID 89363818

About 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea

1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 89363818) has the molecular formula C26H36IN7O4S and a molecular weight of 669.59 g/mol. Its IUPAC name is 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea
• PubChem CID: 89363818
• Molecular Formula: C26H36IN7O4S
• Molecular Weight: 669.59 g/mol
• Exact Mass: 669.16
• IUPAC Name: 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea
• SMILES: COCCSC(C)(C)[C@@H](NC(=O)Nc1ccc(CI)cc1)C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1
• InChI: InChI=1S/C26H36IN7O4S/c1-18-28-16-21-17-33(25(37)34(18)21)32-11-9-31(10-12-32)23(35)22(26(2,3)39-14-13-38-4)30-24(36)29-20-7-5-19(15-27)6-8-20/h5-8,16,22H,9-15,17H2,1-4H3,(H2,29,30,36)/t22-/m0/s1
• InChIKey: BYLNJUTXMPUCEN-QFIPXVFZSA-N
• XLogP: 3.32
• TPSA: 112.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.59
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea?

The IUPAC name of 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea (CID 89363818) is 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea.

What is the SMILES notation for 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea?

The canonical SMILES for 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea is COCCSC(C)(C)[C@@H](NC(=O)Nc1ccc(CI)cc1)C(=O)N1CCN(N2Cc3cnc(C)n3C2=O)CC1.

What is the InChIKey of 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea?

The InChIKey is BYLNJUTXMPUCEN-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H36IN7O4S/c1-18-28-16-21-17-33(25(37)34(18)21)32-11-9-31(10-12-32)23(35)22(26(2,3)39-14-13-38-4)30-24(36)29-20-7-5-19(15-27)6-8-20/h5-8,16,22H,9-15,17H2,1-4H3,(H2,29,30,36)/t22-/m0/s1.

What are the key properties of 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea?

1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 669.59 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(iodomethyl)phenyl]-3-[(2S)-3-(2-methoxyethylsulfanyl)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperazin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 89363818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).