methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

C28H44N4O7 — CID 18054052

About methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (PubChem CID 18054052) has the molecular formula C28H44N4O7 and a molecular weight of 548.68 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
• PubChem CID: 18054052
• Molecular Formula: C28H44N4O7
• Molecular Weight: 548.68 g/mol
• Exact Mass: 548.32
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C
• InChI: InChI=1S/C28H44N4O7/c1-8-9-10-11-14-32(26(36)21(16-22(29)33)31-27(37)39-28(4,5)6)24(25(35)30-17-23(34)38-7)20-13-12-18(2)15-19(20)3/h12-13,15,21,24H,8-11,14,16-17H2,1-7H3,(H2,29,33)(H,30,35)(H,31,37)
• InChIKey: KPTYRSUMHSWCIB-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 157.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.68
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate (CID 18054052) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccc(C)cc1C.

What is the InChIKey of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

The InChIKey is KPTYRSUMHSWCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N4O7/c1-8-9-10-11-14-32(26(36)21(16-22(29)33)31-27(37)39-28(4,5)6)24(25(35)30-17-23(34)38-7)20-13-12-18(2)15-19(20)3/h12-13,15,21,24H,8-11,14,16-17H2,1-7H3,(H2,29,33)(H,30,35)(H,31,37).

What are the key properties of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate?

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate has a molecular weight of 548.68 g/mol, XLogP of 2.81, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2,4-dimethylphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18054052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).