[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate

C26H37N5O7 — CID 145415979

About [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate

[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 145415979) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
• PubChem CID: 145415979
• Molecular Formula: C26H37N5O7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.27
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1
• InChI: InChI=1S/C26H37N5O7/c1-17(2)24(30-20(32)7-5-4-6-14-31-22(34)12-13-23(31)35)25(36)28-15-21(33)29-19-10-8-18(9-11-19)16-38-26(37)27-3/h8-11,17,24H,4-7,12-16H2,1-3H3,(H,27,37)(H,28,36)(H,29,33)(H,30,32)
• InChIKey: JONRMZCUVFGRRY-UHFFFAOYSA-N
• XLogP: 1.45
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate (CID 145415979) is [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)CCC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate?

The InChIKey is JONRMZCUVFGRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O7/c1-17(2)24(30-20(32)7-5-4-6-14-31-22(34)12-13-23(31)35)25(36)28-15-21(33)29-19-10-8-18(9-11-19)16-38-26(37)27-3/h8-11,17,24H,4-7,12-16H2,1-3H3,(H,27,37)(H,28,36)(H,29,33)(H,30,32).

What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate?

[4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 531.61 g/mol, XLogP of 1.45, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 145415979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).