[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C25H32N4O7 — CID 129177822

About [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 129177822) has the molecular formula C25H32N4O7 and a molecular weight of 500.55 g/mol. Its IUPAC name is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 129177822
• Molecular Formula: C25H32N4O7
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.23
• IUPAC Name: [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C25H32N4O7/c1-15(26-19(30)12-13-29-20(31)10-11-21(29)32)22(33)27-16(2)23(34)28-18-8-6-17(7-9-18)14-36-24(35)25(3,4)5/h6-11,15-16H,12-14H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t15-,16-/m0/s1
• InChIKey: DWYNIVUITOQIMX-HOTGVXAUSA-N
• XLogP: 1.04
• TPSA: 150.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 129177822) is [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is DWYNIVUITOQIMX-HOTGVXAUSA-N. The full InChI is InChI=1S/C25H32N4O7/c1-15(26-19(30)12-13-29-20(31)10-11-21(29)32)22(33)27-16(2)23(34)28-18-8-6-17(7-9-18)14-36-24(35)25(3,4)5/h6-11,15-16H,12-14H2,1-5H3,(H,26,30)(H,27,33)(H,28,34)/t15-,16-/m0/s1.

What are the key properties of [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 500.55 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 129177822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).