methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate

C26H26N6O6 — CID 154706975

About methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate

methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate (PubChem CID 154706975) has the molecular formula C26H26N6O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
• PubChem CID: 154706975
• Molecular Formula: C26H26N6O6
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.19
• IUPAC Name: methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate
• SMILES: COC(=O)[C@H](C)NC(=O)Cn1cc(CNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nn1
• InChI: InChI=1S/C26H26N6O6/c1-16(26(37)38-2)28-22(33)15-31-14-18(29-30-31)13-27-23(34)21(12-17-8-4-3-5-9-17)32-24(35)19-10-6-7-11-20(19)25(32)36/h3-11,14,16,21H,12-13,15H2,1-2H3,(H,27,34)(H,28,33)/t16-,21-/m0/s1
• InChIKey: OKACDXRJTARHIH-KKSFZXQISA-N
• XLogP: 0.48
• TPSA: 152.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate (CID 154706975) is methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)Cn1cc(CNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)nn1.

What is the InChIKey of methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?

The InChIKey is OKACDXRJTARHIH-KKSFZXQISA-N. The full InChI is InChI=1S/C26H26N6O6/c1-16(26(37)38-2)28-22(33)15-31-14-18(29-30-31)13-27-23(34)21(12-17-8-4-3-5-9-17)32-24(35)19-10-6-7-11-20(19)25(32)36/h3-11,14,16,21H,12-13,15H2,1-2H3,(H,27,34)(H,28,33)/t16-,21-/m0/s1.

What are the key properties of methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate?

methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate has a molecular weight of 518.53 g/mol, XLogP of 0.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[2-[4-[[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]methyl]triazol-1-yl]acetyl]amino]propanoate is sourced from PubChem (CID 154706975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).