methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

C25H34N4O7 — CID 18061522

About methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18061522) has the molecular formula C25H34N4O7 and a molecular weight of 502.57 g/mol. Its IUPAC name is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18061522
• Molecular Formula: C25H34N4O7
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.24
• IUPAC Name: methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate
• SMILES: C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C
• InChI: InChI=1S/C25H34N4O7/c1-8-29(23(33)18(11-12-19(26)30)28-24(34)36-25(4,5)6)21(22(32)27-14-20(31)35-7)17-13-15(2)9-10-16(17)3/h1,9-10,13,18,21H,11-12,14H2,2-7H3,(H2,26,30)(H,27,32)(H,28,34)
• InChIKey: VHRSEEBOTYZURW-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 157.13 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	502.57
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate (CID 18061522) is methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate is C#CN(C(=O)C(CCC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1cc(C)ccc1C.

What is the InChIKey of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is VHRSEEBOTYZURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O7/c1-8-29(23(33)18(11-12-19(26)30)28-24(34)36-25(4,5)6)21(22(32)27-14-20(31)35-7)17-13-15(2)9-10-16(17)3/h1,9-10,13,18,21H,11-12,14H2,2-7H3,(H2,26,30)(H,27,32)(H,28,34).

What are the key properties of methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 502.57 g/mol, XLogP of 1.21, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-ethynylamino]-2-(2,5-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18061522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).