N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

C45H57ClN4O7 — CID 21338062

About N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide

N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (PubChem CID 21338062) has the molecular formula C45H57ClN4O7 and a molecular weight of 801.42 g/mol. Its IUPAC name is N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• PubChem CID: 21338062
• Molecular Formula: C45H57ClN4O7
• Molecular Weight: 801.42 g/mol
• Exact Mass: 800.39
• IUPAC Name: N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
• SMILES: CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C2(CC)CC2)N2C(=O)C(OC)N(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C45H57ClN4O7/c1-10-34(57-35-22-19-29(43(5,6)11-2)25-31(35)44(7,8)12-3)38(52)47-30-20-21-32(46)33(26-30)48-39(53)36(37(51)45(13-4)23-24-45)50-40(54)41(56-9)49(42(50)55)27-28-17-15-14-16-18-28/h14-22,25-26,34,36,41H,10-13,23-24,27H2,1-9H3,(H,47,52)(H,48,53)
• InChIKey: FTVRSPITVRCRLL-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 134.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.42
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The IUPAC name of N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide (CID 21338062) is N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide.

What is the SMILES notation for N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The canonical SMILES for N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is CCC(Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c(NC(=O)C(C(=O)C2(CC)CC2)N2C(=O)C(OC)N(Cc3ccccc3)C2=O)c1.

What is the InChIKey of N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

The InChIKey is FTVRSPITVRCRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57ClN4O7/c1-10-34(57-35-22-19-29(43(5,6)11-2)25-31(35)44(7,8)12-3)38(52)47-30-20-21-32(46)33(26-30)48-39(53)36(37(51)45(13-4)23-24-45)50-40(54)41(56-9)49(42(50)55)27-28-17-15-14-16-18-28/h14-22,25-26,34,36,41H,10-13,23-24,27H2,1-9H3,(H,47,52)(H,48,53).

What are the key properties of N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide?

N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide has a molecular weight of 801.42 g/mol, XLogP of 9.01, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-3-(1-ethylcyclopropyl)-3-oxopropanoyl]amino]-4-chlorophenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide is sourced from PubChem (CID 21338062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).