N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C48H57ClN4O8 — CID 22764770

About N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 22764770) has the molecular formula C48H57ClN4O8 and a molecular weight of 853.46 g/mol. Its IUPAC name is N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 22764770
• Molecular Formula: C48H57ClN4O8
• Molecular Weight: 853.46 g/mol
• Exact Mass: 852.39
• IUPAC Name: N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCOC1(C(Cl)(C(=O)Nc2ccccc2)C(=O)c2ccc(OC)c(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)C(=O)NC(=O)N1Cc1ccccc1
• InChI: InChI=1S/C48H57ClN4O8/c1-10-37(61-38-27-25-33(45(5,6)11-2)29-35(38)46(7,8)12-3)41(55)51-36-28-32(24-26-39(36)59-9)40(54)47(49,42(56)50-34-22-18-15-19-23-34)48(60-13-4)43(57)52-44(58)53(48)30-31-20-16-14-17-21-31/h14-29,37H,10-13,30H2,1-9H3,(H,50,56)(H,51,55)(H,52,57,58)
• InChIKey: RUSRXXXVOKOHJI-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.46
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 22764770) is N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCOC1(C(Cl)(C(=O)Nc2ccccc2)C(=O)c2ccc(OC)c(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)C(=O)NC(=O)N1Cc1ccccc1.

What is the InChIKey of N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is RUSRXXXVOKOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN4O8/c1-10-37(61-38-27-25-33(45(5,6)11-2)29-35(38)46(7,8)12-3)41(55)51-36-28-32(24-26-39(36)59-9)40(54)47(49,42(56)50-34-22-18-15-19-23-34)48(60-13-4)43(57)52-44(58)53(48)30-31-20-16-14-17-21-31/h14-29,37H,10-13,30H2,1-9H3,(H,50,56)(H,51,55)(H,52,57,58).

What are the key properties of N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 853.46 g/mol, XLogP of 9.15, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-anilino-2-(3-benzyl-4-ethoxy-2,5-dioxoimidazolidin-4-yl)-2-chloro-3-oxopropanoyl]-2-methoxyphenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 22764770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).