[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

C28H40N4O9 — CID 167268943

About [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate

[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (PubChem CID 167268943) has the molecular formula C28H40N4O9 and a molecular weight of 576.65 g/mol. Its IUPAC name is [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.

Molecular Properties

• Compound Name: [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
• PubChem CID: 167268943
• Molecular Formula: C28H40N4O9
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.28
• IUPAC Name: [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
• SMILES: CC(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)OCCOCCN2C(=O)C(C)C(C)C2=O)C(C)C)cc1
• InChI: InChI=1S/C28H40N4O9/c1-16(2)23(31-28(38)40-14-13-39-12-11-32-26(36)17(3)18(4)27(32)37)25(35)29-19(5)24(34)30-22-9-7-21(8-10-22)15-41-20(6)33/h7-10,16-19,23H,11-15H2,1-6H3,(H,29,35)(H,30,34)(H,31,38)/t17?,18?,19-,23+/m1/s1
• InChIKey: HADUNKZZUHVMOA-DBGYWNFCSA-N
• XLogP: 1.60
• TPSA: 169.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?

The IUPAC name of [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate (CID 167268943) is [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate.

What is the SMILES notation for [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?

The canonical SMILES for [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is CC(=O)OCc1ccc(NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)OCCOCCN2C(=O)C(C)C(C)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?

The InChIKey is HADUNKZZUHVMOA-DBGYWNFCSA-N. The full InChI is InChI=1S/C28H40N4O9/c1-16(2)23(31-28(38)40-14-13-39-12-11-32-26(36)17(3)18(4)27(32)37)25(35)29-19(5)24(34)30-22-9-7-21(8-10-22)15-41-20(6)33/h7-10,16-19,23H,11-15H2,1-6H3,(H,29,35)(H,30,34)(H,31,38)/t17?,18?,19-,23+/m1/s1.

What are the key properties of [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate?

[4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate has a molecular weight of 576.65 g/mol, XLogP of 1.60, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-2-[[(2S)-2-[2-[2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 167268943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).