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

C26H40N4O8 — CID 18053872

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

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (PubChem CID 18053872) has the molecular formula C26H40N4O8 and a molecular weight of 536.63 g/mol. Its IUPAC name is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• PubChem CID: 18053872
• Molecular Formula: C26H40N4O8
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.28
• IUPAC Name: methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate
• SMILES: CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O
• InChI: InChI=1S/C26H40N4O8/c1-6-7-8-11-14-30(24(35)18(15-20(27)32)29-25(36)38-26(2,3)4)22(17-12-9-10-13-19(17)31)23(34)28-16-21(33)37-5/h9-10,12-13,18,22,31H,6-8,11,14-16H2,1-5H3,(H2,27,32)(H,28,34)(H,29,36)
• InChIKey: MUSIWGPXNHNZQC-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-hydroxyphenyl)acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate (CID 18053872) is methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)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-hydroxyphenyl)acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate is CCCCCCN(C(=O)C(CC(N)=O)NC(=O)OC(C)(C)C)C(C(=O)NCC(=O)OC)c1ccccc1O.

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

The InChIKey is MUSIWGPXNHNZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O8/c1-6-7-8-11-14-30(24(35)18(15-20(27)32)29-25(36)38-26(2,3)4)22(17-12-9-10-13-19(17)31)23(34)28-16-21(33)37-5/h9-10,12-13,18,22,31H,6-8,11,14-16H2,1-5H3,(H2,27,32)(H,28,34)(H,29,36).

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

methyl 2-[[2-[[4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]-hexylamino]-2-(2-hydroxyphenyl)acetyl]amino]acetate has a molecular weight of 536.63 g/mol, XLogP of 1.90, 14 rotatable bonds, 4 hydrogen bond donors, and 8 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-hydroxyphenyl)acetyl]amino]acetate is sourced from PubChem (CID 18053872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).