[4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate

C36H56N6O11 — CID 178093742

About [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate

[4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate (PubChem CID 178093742) has the molecular formula C36H56N6O11 and a molecular weight of 748.87 g/mol. Its IUPAC name is [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate
• PubChem CID: 178093742
• Molecular Formula: C36H56N6O11
• Molecular Weight: 748.87 g/mol
• Exact Mass: 748.40
• IUPAC Name: [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate
• SMILES: CC(C)C(=O)N(CCO)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C36H56N6O11/c1-23(2)28-20-30(45)42(34(28)48)15-17-51-18-19-52-35(49)39-31(24(3)4)32(46)37-21-29(44)38-27-10-8-26(9-11-27)22-53-36(50)40(7)12-13-41(14-16-43)33(47)25(5)6/h8-11,23-25,28,31,43H,12-22H2,1-7H3,(H,37,46)(H,38,44)(H,39,49)
• InChIKey: YJXLBAWJHDIVAJ-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 213.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.87
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate?

The IUPAC name of [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate (CID 178093742) is [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate.

What is the SMILES notation for [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate?

The canonical SMILES for [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate is CC(C)C(=O)N(CCO)CCN(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)OCCOCCN2C(=O)CC(C(C)C)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate?

The InChIKey is YJXLBAWJHDIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N6O11/c1-23(2)28-20-30(45)42(34(28)48)15-17-51-18-19-52-35(49)39-31(24(3)4)32(46)37-21-29(44)38-27-10-8-26(9-11-27)22-53-36(50)40(7)12-13-41(14-16-43)33(47)25(5)6/h8-11,23-25,28,31,43H,12-22H2,1-7H3,(H,37,46)(H,38,44)(H,39,49).

What are the key properties of [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate?

[4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 748.87 g/mol, XLogP of 1.59, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[2-[2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl N-[2-[2-hydroxyethyl(2-methylpropanoyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 178093742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).