[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate

C33H41N5O7 — CID 144752527

About [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate

[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 144752527) has the molecular formula C33H41N5O7 and a molecular weight of 619.72 g/mol. Its IUPAC name is [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
• PubChem CID: 144752527
• Molecular Formula: C33H41N5O7
• Molecular Weight: 619.72 g/mol
• Exact Mass: 619.30
• IUPAC Name: [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate
• SMILES: CCc1ccc(NC(=O)OCc2ccc(NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1
• InChI: InChI=1S/C33H41N5O7/c1-4-23-9-13-26(14-10-23)36-33(44)45-21-24-11-15-25(16-12-24)35-28(40)20-34-32(43)31(22(2)3)37-27(39)8-6-5-7-19-38-29(41)17-18-30(38)42/h9-18,22,31H,4-8,19-21H2,1-3H3,(H,34,43)(H,35,40)(H,36,44)(H,37,39)/t31-/m0/s1
• InChIKey: NCIRYNMTRPBAEU-HKBQPEDESA-N
• XLogP: 3.68
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.72
LogP ≤ 5	3.68
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-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate?

The IUPAC name of [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate (CID 144752527) is [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate.

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

The canonical SMILES for [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OCc2ccc(NC(=O)CNC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)cc1.

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

The InChIKey is NCIRYNMTRPBAEU-HKBQPEDESA-N. The full InChI is InChI=1S/C33H41N5O7/c1-4-23-9-13-26(14-10-23)36-33(44)45-21-24-11-15-25(16-12-24)35-28(40)20-34-32(43)31(22(2)3)37-27(39)8-6-5-7-19-38-29(41)17-18-30(38)42/h9-18,22,31H,4-8,19-21H2,1-3H3,(H,34,43)(H,35,40)(H,36,44)(H,37,39)/t31-/m0/s1.

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

[4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 619.72 g/mol, XLogP of 3.68, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 144752527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).