methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate

C37H54N4O8 — CID 118355522

About methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate

methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate (PubChem CID 118355522) has the molecular formula C37H54N4O8 and a molecular weight of 682.86 g/mol. Its IUPAC name is methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate.

Molecular Properties

• Compound Name: methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
• PubChem CID: 118355522
• Molecular Formula: C37H54N4O8
• Molecular Weight: 682.86 g/mol
• Exact Mass: 682.39
• IUPAC Name: methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate
• SMILES: COC(=O)CCCCCCC(=O)Nc1ccc(CCCC(=O)Nc2ccc(CCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C37H54N4O8/c1-36(2,3)48-34(45)40-41(35(46)49-37(4,5)6)26-25-28-19-23-30(24-20-28)39-32(43)15-12-13-27-17-21-29(22-18-27)38-31(42)14-10-8-9-11-16-33(44)47-7/h17-24H,8-16,25-26H2,1-7H3,(H,38,42)(H,39,43)(H,40,45)
• InChIKey: XJUITAIBPSOXPW-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 152.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.86
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate?

The IUPAC name of methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate (CID 118355522) is methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate.

What is the SMILES notation for methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate?

The canonical SMILES for methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate is COC(=O)CCCCCCC(=O)Nc1ccc(CCCC(=O)Nc2ccc(CCN(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate?

The InChIKey is XJUITAIBPSOXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H54N4O8/c1-36(2,3)48-34(45)40-41(35(46)49-37(4,5)6)26-25-28-19-23-30(24-20-28)39-32(43)15-12-13-27-17-21-29(22-18-27)38-31(42)14-10-8-9-11-16-33(44)47-7/h17-24H,8-16,25-26H2,1-7H3,(H,38,42)(H,39,43)(H,40,45).

What are the key properties of methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate?

methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate has a molecular weight of 682.86 g/mol, XLogP of 7.32, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 8-[4-[4-[4-[2-[(2-methylpropan-2-yl)oxycarbonyl-[(2-methylpropan-2-yl)oxycarbonylamino]amino]ethyl]anilino]-4-oxobutyl]anilino]-8-oxooctanoate is sourced from PubChem (CID 118355522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).