methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate

C45H56N4O9 — CID 71747586

About methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate

methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate (PubChem CID 71747586) has the molecular formula C45H56N4O9 and a molecular weight of 796.96 g/mol. Its IUPAC name is methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
• PubChem CID: 71747586
• Molecular Formula: C45H56N4O9
• Molecular Weight: 796.96 g/mol
• Exact Mass: 796.40
• IUPAC Name: methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate
• SMILES: COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(N)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1
• InChI: InChI=1S/C45H56N4O9/c1-26(2)22-55-38-18-30(10-14-34(38)46)42(50)47-35-15-11-31(19-39(35)56-23-27(3)4)43(51)48-36-16-12-32(20-40(36)57-24-28(5)6)44(52)49-37-17-13-33(45(53)54-9)21-41(37)58-25-29(7)8/h10-21,26-29H,22-25,46H2,1-9H3,(H,47,50)(H,48,51)(H,49,52)
• InChIKey: UOOAFHGCZINVRY-UHFFFAOYSA-N
• XLogP: 8.95
• TPSA: 176.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.96
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The IUPAC name of methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate (CID 71747586) is methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate.

What is the SMILES notation for methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The canonical SMILES for methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate is COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)c4ccc(N)c(OCC(C)C)c4)c(OCC(C)C)c3)c(OCC(C)C)c2)c(OCC(C)C)c1.

What is the InChIKey of methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

The InChIKey is UOOAFHGCZINVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56N4O9/c1-26(2)22-55-38-18-30(10-14-34(38)46)42(50)47-35-15-11-31(19-39(35)56-23-27(3)4)43(51)48-36-16-12-32(20-40(36)57-24-28(5)6)44(52)49-37-17-13-33(45(53)54-9)21-41(37)58-25-29(7)8/h10-21,26-29H,22-25,46H2,1-9H3,(H,47,50)(H,48,51)(H,49,52).

What are the key properties of methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate?

methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate has a molecular weight of 796.96 g/mol, XLogP of 8.95, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[[4-[[4-amino-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-(2-methylpropoxy)benzoate is sourced from PubChem (CID 71747586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).