N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide

C45H57N5O7 — CID 20821057

About N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide

N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide (PubChem CID 20821057) has the molecular formula C45H57N5O7 and a molecular weight of 779.98 g/mol. Its IUPAC name is N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide.

Molecular Properties

• Compound Name: N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide
• PubChem CID: 20821057
• Molecular Formula: C45H57N5O7
• Molecular Weight: 779.98 g/mol
• Exact Mass: 779.43
• IUPAC Name: N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2noc3ccccc23)N2C(=O)CN(Cc3ccccc3)C2=O)c1
• InChI: InChI=1S/C45H57N5O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39(51)46-34-28-29-38(56-2)36(30-34)47-44(54)42(43(53)41-35-25-21-22-26-37(35)57-48-41)50-40(52)32-49(45(50)55)31-33-23-18-17-19-24-33/h17-19,21-26,28-30,42H,3-16,20,27,31-32H2,1-2H3,(H,46,51)(H,47,54)
• InChIKey: HJJOPRYTJXPPOQ-UHFFFAOYSA-N
• XLogP: 9.69
• TPSA: 151.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.98
LogP ≤ 5	9.69
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide?

The IUPAC name of N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide (CID 20821057) is N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide.

What is the SMILES notation for N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide?

The canonical SMILES for N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)C(C(=O)c2noc3ccccc23)N2C(=O)CN(Cc3ccccc3)C2=O)c1.

What is the InChIKey of N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide?

The InChIKey is HJJOPRYTJXPPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57N5O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-39(51)46-34-28-29-38(56-2)36(30-34)47-44(54)42(43(53)41-35-25-21-22-26-37(35)57-48-41)50-40(52)32-49(45(50)55)31-33-23-18-17-19-24-33/h17-19,21-26,28-30,42H,3-16,20,27,31-32H2,1-2H3,(H,46,51)(H,47,54).

What are the key properties of N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide?

N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide has a molecular weight of 779.98 g/mol, XLogP of 9.69, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(1,2-benzoxazol-3-yl)-2-(3-benzyl-2,5-dioxoimidazolidin-1-yl)-3-oxopropanoyl]amino]-4-methoxyphenyl]octadecanamide is sourced from PubChem (CID 20821057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).